ChemSpider 2D Image | (3S,11S)-3-(3,4-Dimethoxyphenyl)-11-(2,3,4-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C30H32N2O6

(3S,11S)-3-(3,4-Dimethoxyphenyl)-11-(2,3,4-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC30H32N2O6
  • Average mass516.585 Da
  • Monoisotopic mass516.226013 Da
  • ChemSpider ID5442478

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,11S)-3-(3,4-Dimethoxyphenyl)-11-(2,3,4-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
(3S,11S)-3-(3,4-Dimethoxyphenyl)-11-(2,3,4-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
(3S,11S)-3-(3,4-Diméthoxyphényl)-11-(2,3,4-triméthoxyphényl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
1H-Dibenzo[b,e][1,4]diazepin-1-one, 3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-11-(2,3,4-trimethoxyphenyl)-, (3S,11S)- [ACD/Index Name]

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

ZINC04082321 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 662.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 354.5±31.5 °C
Index of Refraction: 1.634
Molar Refractivity: 143.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 363.46
ACD/KOC (pH 5.5): 2343.81
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 376.66
ACD/KOC (pH 7.4): 2428.92
Polar Surface Area: 87 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 400.4±5.0 cm3

Click to predict properties on the Chemicalize site


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