ChemSpider 2D Image | (5S,11R,11aS)-11-[(4-Fluorophenyl)amino]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,11,11a-tetrahydro-1H-[1,3]oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one | C27H24FN3O5

(5S,11R,11aS)-11-[(4-Fluorophenyl)amino]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,11,11a-tetrahydro-1H-[1,3]oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one

  • Molecular FormulaC27H24FN3O5
  • Average mass489.495 Da
  • Monoisotopic mass489.170013 Da
  • ChemSpider ID30810205

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5S,11R,11aS)-11-[(4-Fluorophenyl)amino]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,11,11a-tetrahydro-1H-[1,3]oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one [ACD/IUPAC Name]
(5S,11R,11aS)-11-[(4-Fluorophényl)amino]-5-(4-hydroxy-3,5-diméthoxyphényl)-5,6,11,11a-tétrahydro-1H-[1,3]oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one [French] [ACD/IUPAC Name]
(5S,11R,11aS)-11-[(4-Fluorphenyl)amino]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,11,11a-tetrahydro-1H-[1,3]oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-on [German] [ACD/IUPAC Name]
1H,3H-Oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one, 11-[(4-fluorophenyl)amino]-5,6,11,11a-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5S,11R,11aS)- [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: 783.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.9±3.0 kJ/mol
Flash Point: 427.5±32.9 °C
Index of Refraction: 1.722
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 267.52
ACD/KOC (pH 5.5): 1893.72
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 270.80
ACD/KOC (pH 7.4): 1916.92
Polar Surface Area: 96 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 75.3±5.0 dyne/cm
Molar Volume: 329.6±5.0 cm3

Click to predict properties on the Chemicalize site


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