ChemSpider 2D Image | 1-(4-Fluorophenyl)-4-[(6bR,10aR)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(7H)-yl]-1-butanone | C24H28FN3O

1-(4-Fluorophenyl)-4-[(6bR,10aR)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(7H)-yl]-1-butanone

  • Molecular FormulaC24H28FN3O
  • Average mass393.497 Da
  • Monoisotopic mass393.221649 Da
  • ChemSpider ID34237394

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-(4-Fluorophenyl)-4-[(6bR,10aR)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(7H)-yl]-1-butanone [ACD/IUPAC Name]
1-(4-Fluorophényl)-4-[(6bR,10aR)-3-méthyl-2,3,6b,9,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(7H)-yl]-1-butanone [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-4-[(6bR,10aR)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]chinoxalin-8(7H)-yl]-1-butanon [German] [ACD/IUPAC Name]
1-Butanone, 1-(4-fluorophenyl)-4-[(6bR,10aR)-2,3,6b,9,10,10a-hexahydro-3-methyl-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(7H)-yl]- [ACD/Index Name]
1576240-16-8 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 556.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.3±30.1 °C
Index of Refraction: 1.646
Molar Refractivity: 112.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 5.17
ACD/KOC (pH 7.4): 28.75
Polar Surface Area: 27 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 310.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement