Product Name

  • Name

    7-Fluoro-3,4-dihydro-4-methyl-1H-1,4-benzodiazepine-2,5-dione

  • EINECS
  • CAS No. 78755-80-3
  • Article Data10
  • CAS DataBase
  • Density 1.345 g/cm3
  • Solubility
  • Melting Point
  • Formula C10H9FN2O2
  • Boiling Point 434.5 °C at 760 mmHg
  • Molecular Weight 208.192
  • Flash Point 216.6 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 78755-80-3 (7-Fluoro-3,4-dihydro-4-methyl-1H-1,4-benzodiazepine-2,5-dione)
  • Hazard Symbols
  • Synonyms 7-Fluoro-3,4-dihydro-4-methyl-1H-1,4-benzodiazepine-2,5-dione;
  • PSA 52.90000
  • LogP 0.87280

Synthetic route

5-fluoroisatoic anhydride
321-69-7

5-fluoroisatoic anhydride

sarcosine
107-97-1

sarcosine

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

Conditions
ConditionsYield
With pyridine at 5℃; for 7h; Reflux;76%
In dimethyl sulfoxide at 157℃; for 2h;
With pyridine at 100℃; for 8h;5.34 g
2-amino-5-fluorobenzoic acid
446-08-2

2-amino-5-fluorobenzoic acid

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 1,4-dioxane / 1 h / Cooling; Reflux
2: dimethyl sulfoxide / 2 h / 157 °C
View Scheme
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

2-chloro-7-fluoro-4-methyl-3,4-dihydrobenzo[e][1,4]diazepin-5-one
193693-31-1

2-chloro-7-fluoro-4-methyl-3,4-dihydrobenzo[e][1,4]diazepin-5-one

Conditions
ConditionsYield
With Dimethyl-p-toluidine; trichlorophosphate In toluene at 100℃; for 2h;86%
With N,N-dimethyl-aniline; trichlorophosphate In acetonitrile at 80 - 90℃; for 3h; Large scale;
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

7-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
1198204-53-3

7-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

Conditions
ConditionsYield
With lithium aluminium tetrahydride In 1,4-dioxane at 0 - 20℃; for 4h; Inert atmosphere;62%
Ethyl isocyanoacetate
2999-46-4

Ethyl isocyanoacetate

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

flumazenil
78755-81-4

flumazenil

Conditions
ConditionsYield
Multistep reaction;
3-(isocyanomethyl)-5-methyl-1,2,4-oxadiazole
110035-82-0

3-(isocyanomethyl)-5-methyl-1,2,4-oxadiazole

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

8-Fluoro-5-methyl-3-(5-methyl-[1,2,4]oxadiazol-3-yl)-4,5-dihydro-2,5,10b-triaza-benzo[e]azulen-6-one

8-Fluoro-5-methyl-3-(5-methyl-[1,2,4]oxadiazol-3-yl)-4,5-dihydro-2,5,10b-triaza-benzo[e]azulen-6-one

Conditions
ConditionsYield
Yield given. Multistep reaction;
5-Ethyl-3-isocyanomethyl-1,2,4-oxadiazole
110035-81-9

5-Ethyl-3-isocyanomethyl-1,2,4-oxadiazole

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

3-(5-Ethyl-[1,2,4]oxadiazol-3-yl)-8-fluoro-5-methyl-4,5-dihydro-2,5,10b-triaza-benzo[e]azulen-6-one

3-(5-Ethyl-[1,2,4]oxadiazol-3-yl)-8-fluoro-5-methyl-4,5-dihydro-2,5,10b-triaza-benzo[e]azulen-6-one

Conditions
ConditionsYield
Yield given. Multistep reaction;
3-(isocyanomethyl)-5-isopropyl-1,2,4-oxadiazole
122384-66-1

3-(isocyanomethyl)-5-isopropyl-1,2,4-oxadiazole

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

8-Fluoro-3-(5-isopropyl-[1,2,4]oxadiazol-3-yl)-5-methyl-4,5-dihydro-2,5,10b-triaza-benzo[e]azulen-6-one

8-Fluoro-3-(5-isopropyl-[1,2,4]oxadiazol-3-yl)-5-methyl-4,5-dihydro-2,5,10b-triaza-benzo[e]azulen-6-one

Conditions
ConditionsYield
Yield given. Multistep reaction;
3-(isocyanomethyl)-5-n-propyl-1,2,4-oxadiazole
122384-67-2

3-(isocyanomethyl)-5-n-propyl-1,2,4-oxadiazole

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

8-Fluoro-5-methyl-3-(5-propyl-[1,2,4]oxadiazol-3-yl)-4,5-dihydro-2,5,10b-triaza-benzo[e]azulen-6-one

8-Fluoro-5-methyl-3-(5-propyl-[1,2,4]oxadiazol-3-yl)-4,5-dihydro-2,5,10b-triaza-benzo[e]azulen-6-one

Conditions
ConditionsYield
Yield given. Multistep reaction;
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

flumazenil
78755-81-4

flumazenil

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: 86 percent / phosphorus oxychloride; N,N-dimethyl-p-toluidine / toluene / 2 h / 100 °C
2.1: LHMDS / tetrahydrofuran / 1.5 h / -35 °C
2.2: N,N-dimethyl-p-toluidine / tetrahydrofuran / 3 h / -40 - -35 °C
2.3: 98 percent / acetic acid / tetrahydrofuran / 6 h / pH 5 - 7 / Heating
View Scheme
Multi-step reaction with 3 steps
1.1: 86 percent / phosphorus oxychloride; N,N-dimethyl-p-toluidine / toluene / 2 h / 100 °C
2.1: LHMDS / tetrahydrofuran / 2 h / -30 °C
2.2: N,N-dimethyl-p-toluidine / tetrahydrofuran / -35 °C / pH 7
3.1: acetic acid / tetrahydrofuran / pH 5 / Heating
View Scheme
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

2-dimethylamino-7-fluoro-4-methyl-3,4-dihydro-benzo[e][1,4]diazepin-5-one

2-dimethylamino-7-fluoro-4-methyl-3,4-dihydro-benzo[e][1,4]diazepin-5-one

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 86 percent / phosphorus oxychloride; N,N-dimethyl-p-toluidine / toluene / 2 h / 100 °C
2: 100 percent / ethanol / 0.5 h
View Scheme
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

8-fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonitrile
78755-89-2

8-fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonitrile

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: 86 percent / phosphorus oxychloride; N,N-dimethyl-p-toluidine / toluene / 2 h / 100 °C
2.1: LHMDS / tetrahydrofuran / 2 h / -30 °C
2.2: N,N-dimethyl-p-toluidine / tetrahydrofuran / -35 °C
3.1: 100 percent / acetic acid / tetrahydrofuran / Heating
View Scheme
Multi-step reaction with 4 steps
1.1: 86 percent / phosphorus oxychloride; N,N-dimethyl-p-toluidine / toluene / 2 h / 100 °C
2.1: LHMDS / tetrahydrofuran / 2 h / -30 °C
2.2: N,N-dimethyl-p-toluidine / tetrahydrofuran / -35 °C
3.1: tetrahydrofuran / 20 °C
4.1: 100 percent / acetic acid / tetrahydrofuran / Heating
View Scheme
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

2-(7-fluoro-4-methyl-5-oxo-1,3,4,5-tetrahydro-benzo[e][1,4]diazepin-2-ylidene)-malonic acid dimethyl ester

2-(7-fluoro-4-methyl-5-oxo-1,3,4,5-tetrahydro-benzo[e][1,4]diazepin-2-ylidene)-malonic acid dimethyl ester

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 86 percent / phosphorus oxychloride; N,N-dimethyl-p-toluidine / toluene / 2 h / 100 °C
2: 73 percent / LHMDS / tetrahydrofuran / 16 h / -30 °C
View Scheme
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

N'-[cyano-(7-fluoro-4-methyl-5-oxo-1,3,4,5-tetrahydro-benzo[e][1,4]diazepin-2-ylidene)-methyl]-N,N-dimethyl-formamidine

N'-[cyano-(7-fluoro-4-methyl-5-oxo-1,3,4,5-tetrahydro-benzo[e][1,4]diazepin-2-ylidene)-methyl]-N,N-dimethyl-formamidine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: 86 percent / phosphorus oxychloride; N,N-dimethyl-p-toluidine / toluene / 2 h / 100 °C
2.1: LHMDS / tetrahydrofuran / 2 h / -30 °C
2.2: N,N-dimethyl-p-toluidine / tetrahydrofuran / -35 °C
View Scheme
Multi-step reaction with 3 steps
1.1: 86 percent / phosphorus oxychloride; N,N-dimethyl-p-toluidine / toluene / 2 h / 100 °C
2.1: LHMDS / tetrahydrofuran / 2 h / -30 °C
2.2: N,N-dimethyl-p-toluidine / tetrahydrofuran / -35 °C
3.1: tetrahydrofuran / 20 °C
View Scheme
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

N'-[cyano-(7-fluoro-4-methyl-5-oxo-1,3,4,5-tetrahydro-benzo[e][1,4]diazepin-2-ylidene)-methyl]-N,N-dimethyl-formamidine

N'-[cyano-(7-fluoro-4-methyl-5-oxo-1,3,4,5-tetrahydro-benzo[e][1,4]diazepin-2-ylidene)-methyl]-N,N-dimethyl-formamidine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: 86 percent / phosphorus oxychloride; N,N-dimethyl-p-toluidine / toluene / 2 h / 100 °C
2.1: LHMDS / tetrahydrofuran / 2 h / -30 °C
2.2: N,N-dimethyl-p-toluidine / tetrahydrofuran / -35 °C
View Scheme
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

(dimethylamino-methyleneamino)-(7-fluoro-4-methyl-5-oxo-1,3,4,5-tetrahydro-benzo[e][1,4]diazepin-2-ylidene)-acetic acid ethyl ester

(dimethylamino-methyleneamino)-(7-fluoro-4-methyl-5-oxo-1,3,4,5-tetrahydro-benzo[e][1,4]diazepin-2-ylidene)-acetic acid ethyl ester

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: 86 percent / phosphorus oxychloride; N,N-dimethyl-p-toluidine / toluene / 2 h / 100 °C
2.1: LHMDS / tetrahydrofuran / 2 h / -30 °C
2.2: N,N-dimethyl-p-toluidine / tetrahydrofuran / -35 °C / pH 7
View Scheme
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

(dimethylamino-methyleneamino)-(7-fluoro-4-methyl-5-oxo-1,3,4,5-tetrahydro-benzo[e][1,4]diazepin-2-ylidene)-acetic acid ethyl ester

(dimethylamino-methyleneamino)-(7-fluoro-4-methyl-5-oxo-1,3,4,5-tetrahydro-benzo[e][1,4]diazepin-2-ylidene)-acetic acid ethyl ester

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: 86 percent / phosphorus oxychloride; N,N-dimethyl-p-toluidine / toluene / 2 h / 100 °C
2.1: LHMDS / tetrahydrofuran / 2 h / -30 °C
2.2: N,N-dimethyl-p-toluidine / tetrahydrofuran / -35 °C / pH 7
3.1: acetic acid / tetrahydrofuran / pH 5 / Heating
View Scheme
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

8-fluoro-5,6-dihydro-5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

8-fluoro-5,6-dihydro-5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

Conditions
ConditionsYield
Multi-step reaction with 2 steps
2: 1) NaH, molecular sieves / 1) THF, r.t., 2) THF, reflux
View Scheme
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

FG 8006

FG 8006

Conditions
ConditionsYield
Multi-step reaction with 2 steps
2: 1) NaH, molecular sieves / 1) THF, r.t., 2) THF, reflux
View Scheme
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

8-Fluoro-3-(3-isopropyl-[1,2,4]oxadiazol-5-yl)-5-methyl-4,5-dihydro-2,5,10b-triaza-benzo[e]azulen-6-one

8-Fluoro-3-(3-isopropyl-[1,2,4]oxadiazol-5-yl)-5-methyl-4,5-dihydro-2,5,10b-triaza-benzo[e]azulen-6-one

Conditions
ConditionsYield
Multi-step reaction with 2 steps
2: 1) NaH, molecular sieves / 1) THF, r.t., 2) THF, reflux
View Scheme
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

8-Fluoro-5-methyl-3-(3-propyl-[1,2,4]oxadiazol-5-yl)-4,5-dihydro-2,5,10b-triaza-benzo[e]azulen-6-one

8-Fluoro-5-methyl-3-(3-propyl-[1,2,4]oxadiazol-5-yl)-4,5-dihydro-2,5,10b-triaza-benzo[e]azulen-6-one

Conditions
ConditionsYield
Multi-step reaction with 2 steps
2: 1) NaH, molecular sieves / 1) THF, r.t., 2) THF, reflux
View Scheme
Ethyl isocyanoacetate
2999-46-4

Ethyl isocyanoacetate

potassium tert-butylate
865-47-4

potassium tert-butylate

diethyl chlorophosphate
814-49-3

diethyl chlorophosphate

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

flumazenil
78755-81-4

flumazenil

Conditions
ConditionsYield
In N-methyl-acetamide; water; acetic acid
dichloroamine
3400-09-7

dichloroamine

Ethyl isocyanoacetate
2999-46-4

Ethyl isocyanoacetate

potassium tert-butylate
865-47-4

potassium tert-butylate

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

flumazenil
78755-81-4

flumazenil

Conditions
ConditionsYield
With sodium hydrogencarbonate; acetic acid; trichlorophosphate In N-methyl-acetamide; chloroform; water; 2,3-Dimethylaniline
diethyl chlorophosphate
814-49-3

diethyl chlorophosphate

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

C14H18FN2O5P

C14H18FN2O5P

Conditions
ConditionsYield
Stage #1: 7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione With potassium tert-butylate In tetrahydrofuran at 0℃; for 0.333333h; Inert atmosphere;
Stage #2: diethyl chlorophosphate In tetrahydrofuran at -35 - 0℃; Inert atmosphere;
tert-Butyl isocyanoacetate
2769-72-4

tert-Butyl isocyanoacetate

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

t-butyl 8-fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

t-butyl 8-fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

Conditions
ConditionsYield
With sodium hydride; diethyl chlorophosphate In tetrahydrofuran; N,N-dimethyl-formamide
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

methyl (2E)-3-(7-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl)acrylate
1427086-51-8

methyl (2E)-3-(7-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl)acrylate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: lithium aluminium tetrahydride / 1,4-dioxane / 4 h / 0 - 20 °C / Inert atmosphere
2: methanol / 1 h / 20 °C
View Scheme
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

dimethyl 2-(7-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl)but-2-enedioate

dimethyl 2-(7-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl)but-2-enedioate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: lithium aluminium tetrahydride / 1,4-dioxane / 4 h / 0 - 20 °C / Inert atmosphere
2: methanol / 1 h / 20 °C
View Scheme
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

1-acetyl-7-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
1427086-54-1

1-acetyl-7-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: lithium aluminium tetrahydride / 1,4-dioxane / 4 h / 0 - 20 °C / Inert atmosphere
2: acetonitrile / 1 h / 20 °C / Reflux
View Scheme
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
78755-80-3

7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

methyl (2E)-3-(1-acetyl-7-fluoro-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl)acrylate
1427086-55-2

methyl (2E)-3-(1-acetyl-7-fluoro-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl)acrylate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: lithium aluminium tetrahydride / 1,4-dioxane / 4 h / 0 - 20 °C / Inert atmosphere
2: acetonitrile / 1 h / 20 °C / Reflux
3: acetonitrile / 120 h / Reflux
View Scheme

7-Fluoro-3,4-dihydro-4-methyl-1H-1,4-benzodiazepine-2,5-dione Specification

The systematic name of this chemical is 7-fluoro-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione. With the CAS registry number 78755-80-3, it is also named as 1H-1,4-Benzodiazepine-2,5-dione, 7-fluoro-3,4-dihydro-4-methyl-. In addition, the formula is C10H9FN2O2 and the molecular weight is 208.19. 

The other characteristics of 7-Fluoro-3,4-dihydro-4-methyl-1H-1,4-benzodiazepine-2,5-dione can be summarized as: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 11.77; (5)ACD/KOC (pH 7.4): 11.77; (6)#H bond acceptors: 4; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 40.62 Å2; (10)Index of Refraction: 1.548; (11)Molar Refractivity: 50.3 cm3; (12)Molar Volume: 158.2 cm3; (13)Polarizability: 19.94×10-24 cm3; (14)Surface Tension: 42.7 dyne/cm; (15)Density: 1.315 g/cm3; (16)Flash Point: 216.6 °C; (17)Enthalpy of Vaporization: 69.07 kJ/mol; (18)Boiling Point: 434.5 °C at 760 mmHg; (19)Vapour Pressure: 9.39E-08 mmHg at 25°C.

People can use the following data to convert to the molecule structure. 
1. SMILES:Fc2cc1c(NC(=O)CN(C1=O)C)cc2
2. InChI:InChI=1/C10H9FN2O2/c1-13-5-9(14)12-8-3-2-6(11)4-7(8)10(13)15/h2-4H,5H2,1H3,(H,12,14) 
3. InChIKey:BKHGZIQXTHAVNJ-UHFFFAOYAI
4. Std. InChI:InChI=1S/C10H9FN2O2/c1-13-5-9(14)12-8-3-2-6(11)4-7(8)10(13)15/h2-4H,5H2,1H3,(H,12,14) 
5. Std. InChIKey:BKHGZIQXTHAVNJ-UHFFFAOYSA-N 

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