ChemSpider 2D Image | (11aS)-7-Methoxy-8-(3-{4-[6-(4-methyl-1-piperazinyl)-1H-benzimidazol-2-yl]phenoxy}propoxy)-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one | C34H40N6O4

(11aS)-7-Methoxy-8-(3-{4-[6-(4-methyl-1-piperazinyl)-1H-benzimidazol-2-yl]phenoxy}propoxy)-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one

  • Molecular FormulaC34H40N6O4
  • Average mass596.719 Da
  • Monoisotopic mass596.311096 Da
  • ChemSpider ID25057656

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(11aS)-7-Methoxy-8-(3-{4-[6-(4-methyl-1-piperazinyl)-1H-benzimidazol-2-yl]phenoxy}propoxy)-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-on [German] [ACD/IUPAC Name]
(11aS)-7-Methoxy-8-(3-{4-[6-(4-methyl-1-piperazinyl)-1H-benzimidazol-2-yl]phenoxy}propoxy)-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one [ACD/IUPAC Name]
(11aS)-7-Méthoxy-8-(3-{4-[6-(4-méthyl-1-pipérazinyl)-1H-benzimidazol-2-yl]phénoxy}propoxy)-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazépin-5-one [French] [ACD/IUPAC Name]
(11as)-7-methoxy-8-(3-{4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy}propoxy)-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one
5H-Pyrrolo[2,1-c][1,4]benzodiazepin-5-one, 1,2,3,10,11,11a-hexahydro-7-methoxy-8-[3-[4-[6-(4-methyl-1-piperazinyl)-1H-benzimidazol-2-yl]phenoxy]propoxy]-, (11aS)- [ACD/Index Name]
PBH

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

Density: 1.4±0.1 g/cm3
Boiling Point: 840.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 122.1±3.0 kJ/mol
Flash Point: 462.1±37.1 °C
Index of Refraction: 1.694
Molar Refractivity: 169.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.55
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 175.13
ACD/KOC (pH 7.4): 1012.26
Polar Surface Area: 95 Å2
Polarizability: 67.1±0.5 10-24cm3
Surface Tension: 72.6±5.0 dyne/cm
Molar Volume: 441.3±5.0 cm3

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