ChemSpider 2D Image | 6-Ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethoxy)benzyl]amino}-2-butanyl]-1-methyl-1,3,4,6-tetrahydro[1,2]thiazepino[5,4,3-cd]indole-8-carboxamide 2,2-dioxide | C32H35F3N4O5S

6-Ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethoxy)benzyl]amino}-2-butanyl]-1-methyl-1,3,4,6-tetrahydro[1,2]thiazepino[5,4,3-cd]indole-8-carboxamide 2,2-dioxide

  • Molecular FormulaC32H35F3N4O5S
  • Average mass644.704 Da
  • Monoisotopic mass644.228027 Da
  • ChemSpider ID9391194

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[1,2]Thiazepino[5,4,3-cd]indole-8-carboxamide, 6-ethyl-1,3,4,6-tetrahydro-N-[(1S,2R)-2-hydroxy-1-(phenylmethyl)-3-[[[3-(trifluoromethoxy)phenyl]methyl]amino]propyl]-1-methyl-, 2,2-dioxide [ACD/Index Name]
2,2-Dioxyde de 6-éthyl-N-[(2S,3R)-3-hydroxy-1-phényl-4-{[3-(trifluorométhoxy)benzyl]amino}-2-butanyl]-1-méthyl-1,3,4,6-tétrahydro[1,2]thiazépino[5,4,3-cd]indole-8-carboxamide [French] [ACD/IUPAC Name]
6-Ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluormethoxy)benzyl]amino}-2-butanyl]-1-methyl-1,3,4,6-tetrahydro[1,2]thiazepino[5,4,3-cd]indol-8-carboxamid-2,2-dioxid [German] [ACD/IUPAC Name]
6-Ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethoxy)benzyl]amino}-2-butanyl]-1-methyl-1,3,4,6-tetrahydro[1,2]thiazepino[5,4,3-cd]indole-8-carboxamide 2,2-dioxide [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.617
Molar Refractivity: 163.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 20.78
ACD/KOC (pH 5.5): 64.94
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1059.27
ACD/KOC (pH 7.4): 3309.46
Polar Surface Area: 121 Å2
Polarizability: 65.0±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 468.7±7.0 cm3

Click to predict properties on the Chemicalize site


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