ChemSpider 2D Image | (11R)-10-Acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C30H29ClN2O4

(11R)-10-Acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC30H29ClN2O4
  • Average mass517.015 Da
  • Monoisotopic mass516.181580 Da
  • ChemSpider ID24721416

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(11R)-10-Acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
10-Acétyl-11-[4-(benzyloxy)-2-chlorophényl]-6-hydroxy-3,3-diméthyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
10-Acetyl-11-[4-(benzyloxy)-2-chlorphenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
1H-Dibenzo[b,e][1,4]diazepin-1-one, 10-acetyl-11-[2-chloro-4-(phenylmethoxy)phenyl]-2,3,4,5,10,11-hexahydro-6-hydroxy-3,3-dimethyl-, (11R)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL524996/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 725.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.7±3.0 kJ/mol
Flash Point: 392.5±32.9 °C
Index of Refraction: 1.673
Molar Refractivity: 142.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12311.46
ACD/KOC (pH 5.5): 29472.57
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12215.49
ACD/KOC (pH 7.4): 29242.81
Polar Surface Area: 79 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 64.7±5.0 dyne/cm
Molar Volume: 381.3±5.0 cm3

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