ChemSpider 2D Image | (3aS,10aS)-2-{[1-(Difluoromethyl)-3-methyl-1H-pyrazol-4-yl]sulfonyl}-10a-methyl-1,2,3,3a,4,10a-hexahydropyrrolo[3,4-c][2]benzazepine-5,10-dione | C18H18F2N4O4S

(3aS,10aS)-2-{[1-(Difluoromethyl)-3-methyl-1H-pyrazol-4-yl]sulfonyl}-10a-methyl-1,2,3,3a,4,10a-hexahydropyrrolo[3,4-c][2]benzazepine-5,10-dione

  • Molecular FormulaC18H18F2N4O4S
  • Average mass424.422 Da
  • Monoisotopic mass424.101685 Da
  • ChemSpider ID29898095

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aS,10aS)-2-{[1-(Difluormethyl)-3-methyl-1H-pyrazol-4-yl]sulfonyl}-10a-methyl-1,2,3,3a,4,10a-hexahydropyrrolo[3,4-c][2]benzazepin-5,10-dion [German] [ACD/IUPAC Name]
(3aS,10aS)-2-{[1-(Difluoromethyl)-3-methyl-1H-pyrazol-4-yl]sulfonyl}-10a-methyl-1,2,3,3a,4,10a-hexahydropyrrolo[3,4-c][2]benzazepine-5,10-dione [ACD/IUPAC Name]
(3aS,10aS)-2-{[1-(Difluorométhyl)-3-méthyl-1H-pyrazol-4-yl]sulfonyl}-10a-méthyl-1,2,3,3a,4,10a-hexahydropyrrolo[3,4-c][2]benzazépine-5,10-dione [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c][2]benzazepine-5,10-dione, 2-[[1-(difluoromethyl)-3-methyl-1H-pyrazol-4-yl]sulfonyl]-1,2,3,3a,4,10a-hexahydro-10a-methyl-, (3aS,10aS)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.690
Molar Refractivity: 100.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.95
ACD/KOC (pH 5.5): 124.82
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.95
ACD/KOC (pH 7.4): 124.82
Polar Surface Area: 110 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 263.4±7.0 cm3

Click to predict properties on the Chemicalize site


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