ChemSpider 2D Image | N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-8-ethyl-1-methyl-3,4,7,8-tetrahydro-1H,6H-[1,2,5]thiadiazepino[5,4,3-de]quinoxaline-10-carboxamide 2,2-dioxide | C32H41N5O5S

N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-8-ethyl-1-methyl-3,4,7,8-tetrahydro-1H,6H-[1,2,5]thiadiazepino[5,4,3-de]quinoxaline-10-carboxamide 2,2-dioxide

  • Molecular FormulaC32H41N5O5S
  • Average mass607.763 Da
  • Monoisotopic mass607.282837 Da
  • ChemSpider ID25058455
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1H,6H-[1,2,5]Thiadiazepino[5,4,3-de]quinoxaline-10-carboxamide, 8-ethyl-3,4,7,8-tetrahydro-N-[(1S,2R)-2-hydroxy-3-[[(3-methoxyphenyl)methyl]amino]-1-(phenylmethyl)propyl]-1-methyl-, 2,2-dioxide [ACD/Index Name]
2,2-Dioxyde de 8-éthyl-N-{(2S,3R)-3-hydroxy-4-[(3-méthoxybenzyl)amino]-1-phényl-2-butanyl}-1-méthyl-3,4,7,8-tétrahydro-1H,6H-[1,2,5]thiadiazépino[5,4,3-de]quinoxaline-10-carboxamide [French] [ACD/IUPAC Name]
8-Ethyl-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenyl-2-butanyl}-1-methyl-3,4,7,8-tetrahydro-1H,6H-[1,2,5]thiadiazepino[5,4,3-de]chinoxalin-10-carboxamid-2,2-dioxid [German] [ACD/IUPAC Name]
8-Ethyl-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenyl-2-butanyl}-1-methyl-3,4,7,8-tetrahydro-1H,6H-[1,2,5]thiadiazepino[5,4,3-de]quinoxaline-10-carboxamide 2,2-dioxide [ACD/IUPAC Name]
N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-8-ethyl-1-methyl-3,4,7,8-tetrahydro-1H,6H-[1,2,5]thiadiazepino[5,4,3-de]quinoxaline-10-carboxamide 2,2-dioxide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.667
Molar Refractivity: 168.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.43
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 9.93
ACD/KOC (pH 7.4): 94.51
Polar Surface Area: 123 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 451.2±5.0 cm3

Click to predict properties on the Chemicalize site






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