ChemSpider 2D Image | methyl 3-[(3S)-7-bromo-2-oxo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate | C18H16BrN3O3

methyl 3-[(3S)-7-bromo-2-oxo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate

  • Molecular FormulaC18H16BrN3O3
  • Average mass402.242 Da
  • Monoisotopic mass401.037506 Da
  • ChemSpider ID35142472

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-1,4-Benzodiazepine-3-propanoic acid, 7-bromo-2,3-dihydro-2-oxo-5-(2-pyridinyl)-, methyl ester, (3S)- [ACD/Index Name]
3-[(3S)-7-Bromo-2-oxo-5-(2-pyridinyl)-2,3-dihydro-1H-1,4-benzodiazépin-3-yl]propanoate de méthyle [French] [ACD/IUPAC Name]
308242-23-1 [RN]
Methyl 3-[(3S)-7-bromo-2-oxo-5-(2-pyridinyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]propanoate [ACD/IUPAC Name]
methyl 3-[(3S)-7-bromo-2-oxo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate
Methyl-3-[(3S)-7-brom-2-oxo-5-(2-pyridinyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]propanoat [German] [ACD/IUPAC Name]
(3S)-(7-BroMo-2-oxo-5-pyridin-2-yl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-propionic acid Methyl ester
(S)-Methyl 3-(7-bromo-2-oxo-5-(pyridin-2-yl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)propanoate
BrC=1C=CC2=C(C(=N[C@H](C(N2)=O)CCC(=O)OC)C2=NC=CC=C2)C1
methyl (S)-3-(7-bromo-2-oxo-5-(pyridin-2-yl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)propanoate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 545.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.6±30.1 °C
Index of Refraction: 1.661
Molar Refractivity: 97.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.08
ACD/KOC (pH 5.5): 564.83
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.08
ACD/KOC (pH 7.4): 564.82
Polar Surface Area: 81 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 263.7±7.0 cm3

Click to predict properties on the Chemicalize site


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