ChemSpider 2D Image | (1aR,12bS)-8-Cyclohexyl-N-(dimethylsulfamoyl)-1a-{[(1R,5S)-3-ethyl-3,6-diazabicyclo[3.1.1]hept-6-yl]carbonyl}-11-methoxy-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-carboxamide | C36H45N5O5S

(1aR,12bS)-8-Cyclohexyl-N-(dimethylsulfamoyl)-1a-{[(1R,5S)-3-ethyl-3,6-diazabicyclo[3.1.1]hept-6-yl]carbonyl}-11-methoxy-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-carboxamide

  • Molecular FormulaC36H45N5O5S
  • Average mass659.838 Da
  • Monoisotopic mass659.314148 Da
  • ChemSpider ID34550618

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1aR,12bS)-8-Cyclohexyl-N-(dimethylsulfamoyl)-1a-{[(1R,5S)-3-ethyl-3,6-diazabicyclo[3.1.1]hept-6-yl]carbonyl}-11-methoxy-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepin-5-carboxamid [German] [ACD/IUPAC Name]
(1aR,12bS)-8-Cyclohexyl-N-(dimethylsulfamoyl)-1a-{[(1R,5S)-3-ethyl-3,6-diazabicyclo[3.1.1]hept-6-yl]carbonyl}-11-methoxy-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-carboxamide [ACD/IUPAC Name]
(1aR,12bS)-8-Cyclohexyl-N-(diméthylsulfamoyl)-1a-{[(1R,5S)-3-éthyl-3,6-diazabicyclo[3.1.1]hept-6-yl]carbonyl}-11-méthoxy-1,1a,2,12b-tétrahydrocyclopropa[d]indolo[2,1-a][2]benzazépine-5-carboxamide [French] [ACD/IUPAC Name]
Cycloprop[d]indolo[2,1-a][2]benzazepine-5-carboxamide, 8-cyclohexyl-N-[(dimethylamino)sulfonyl]-1a-[[(1R,5S)-3-ethyl-3,6-diazabicyclo[3.1.1]hept-6-yl]carbonyl]-1,1a,2,12b-tetrahydro-11-methoxy-, (1aR, 12bS)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.722
Molar Refractivity: 179.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 10.94
ACD/KOC (pH 5.5): 39.82
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 19.16
ACD/KOC (pH 7.4): 69.74
Polar Surface Area: 113 Å2
Polarizability: 71.2±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 453.8±7.0 cm3

Click to predict properties on the Chemicalize site


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