ChemSpider 2D Image | N-[(1S)-1-benzyl-2,2-dihydroxy-3-(tetrahydro-2H-pyran-4-ylamino)propyl]-6-ethyl-1-methyl-1,3,4,6-tetrahydro[1,2]thiazepino[5,4,3-cd]indole-8-carboxamide 2,2-dioxide | C29H38N4O6S

N-[(1S)-1-benzyl-2,2-dihydroxy-3-(tetrahydro-2H-pyran-4-ylamino)propyl]-6-ethyl-1-methyl-1,3,4,6-tetrahydro[1,2]thiazepino[5,4,3-cd]indole-8-carboxamide 2,2-dioxide

  • Molecular FormulaC29H38N4O6S
  • Average mass570.700 Da
  • Monoisotopic mass570.251221 Da
  • ChemSpider ID25058674

  • defined stereocentres - 1 of 1 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, N-[(1S)-2,2-dihydroxy-1-(phenylmethyl)-3-[(tetrahydro-2H-pyran-4-yl)amino]propyl]-6-ethyl-1,3,4,6-tetrahydro-1-methyl-, 2,2-dioxide [ACD/Index Name]
2,2-Dioxyde de N-[(2S)-3,3-dihydroxy-1-phényl-4-(tétrahydro-2H-pyran-4-ylamino)-2-butanyl]-6-éthyl-1-méthyl-1,3,4,6-tétrahydro[1,2]thiazépino[5,4,3-cd]indole-8-carboxamide [French] [ACD/IUPAC Name]
N-[(1S)-1-benzyl-2,2-dihydroxy-3-(tetrahydro-2H-pyran-4-ylamino)propyl]-6-ethyl-1-methyl-1,3,4,6-tetrahydro[1,2]thiazepino[5,4,3-cd]indole-8-carboxamide 2,2-dioxide
N-[(2S)-3,3-Dihydroxy-1-phenyl-4-(tetrahydro-2H-pyran-4-ylamino)-2-butanyl]-6-ethyl-1-methyl-1,3,4,6-tetrahydro[1,2]thiazepino[5,4,3-cd]indol-8-carboxamid-2,2-dioxid [German] [ACD/IUPAC Name]
N-[(2S)-3,3-Dihydroxy-1-phenyl-4-(tetrahydro-2H-pyran-4-ylamino)-2-butanyl]-6-ethyl-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: 1.661
Molar Refractivity: 151.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.03
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.28
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 5.07
ACD/KOC (pH 7.4): 63.65
Polar Surface Area: 142 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 409.3±7.0 cm3

Click to predict properties on the Chemicalize site


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