ChemSpider 2D Image | (3S)-4-[(1R)-1-(2-Amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-[3-(4-methyl-1-piperazinyl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione | C31H34Cl2IN5O2

(3S)-4-[(1R)-1-(2-Amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-[3-(4-methyl-1-piperazinyl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

  • Molecular FormulaC31H34Cl2IN5O2
  • Average mass706.444 Da
  • Monoisotopic mass705.113403 Da
  • ChemSpider ID9745970

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S)-4-[(1R)-1-(2-Amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-[3-(4-methyl-1-piperazinyl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione [ACD/IUPAC Name]
(3S)-4-[(1R)-1-(2-Amino-4-chlorophényl)éthyl]-3-(4-chlorophényl)-7-iodo-1-[3-(4-méthyl-1-pipérazinyl)propyl]-3,4-dihydro-1H-1,4-benzodiazépine-2,5-dione [French] [ACD/IUPAC Name]
(3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-[3-(4-methylpiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
(3S)-4-[(1R)-1-(2-Amino-4-chlorphenyl)ethyl]-3-(4-chlorphenyl)-7-iod-1-[3-(4-methyl-1-piperazinyl)propyl]-3,4-dihydro-1H-1,4-benzodiazepin-2,5-dion [German] [ACD/IUPAC Name]
1H-1,4-Benzodiazepine-2,5-dione, 4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-3,4-dihydro-7-iodo-1-[3-(4-methyl-1-piperazinyl)propyl]-, (3S)- [ACD/Index Name]
(3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-[3-(4-methylpiperazin-1-yl)propyl]-3H-1,4-benzodiazepine-2,5-dione
(S)-4-((R)-1-(2-amino-4-chlorophenyl)ethyl)-3-(4-chlorophenyl)-7-iodo-1-(3-(4-methylpiperazin-1-yl)propyl)-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione
1,4-benzodiazepine-2,5-dione, 12k
787632-66-0 [RN]
C508491
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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: 835.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 121.4±3.0 kJ/mol
Flash Point: 459.1±34.3 °C
Index of Refraction: 1.649
Molar Refractivity: 173.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 7.11
ACD/KOC (pH 5.5): 30.95
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 367.07
ACD/KOC (pH 7.4): 1599.12
Polar Surface Area: 73 Å2
Polarizability: 68.7±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 475.8±3.0 cm3

Click to predict properties on the Chemicalize site


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