ChemSpider 2D Image | HENATINIB | C25H29FN4O4

HENATINIB

  • Molecular FormulaC25H29FN4O4
  • Average mass468.521 Da
  • Monoisotopic mass468.217285 Da
  • ChemSpider ID26354883
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1239269-51-2 [RN]
2-[(Z)-(5-Fluor-2-oxo-1,2-dihydro-3H-indol-3-yliden)methyl]-5-[(2R)-2-hydroxy-3-(4-morpholinyl)propyl]-3-methyl-5,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4(1H)-on [German] [ACD/IUPAC Name]
2-[(Z)-(5-Fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-5-[(2R)-2-hydroxy-3-(4-morpholinyl)propyl]-3-methyl-5,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4(1H)-one [ACD/IUPAC Name]
2-[(Z)-(5-Fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidène)méthyl]-5-[(2R)-2-hydroxy-3-(4-morpholinyl)propyl]-3-méthyl-5,6,7,8-tétrahydropyrrolo[3,2-c]azépin-4(1H)-one [French] [ACD/IUPAC Name]
HENATINIB
Pyrrolo[3,2-c]azepin-4(1H)-one, 2-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-5,6,7,8-tetrahydro-5-[(2R)-2-hydroxy-3-(4-morpholinyl)propyl]-3-methyl- [ACD/Index Name]

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

TE20GB753F [DBID]
UNII:TE20GB753F [DBID]
UNII-TE20GB753F [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 803.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.5±3.0 kJ/mol
Flash Point: 439.7±34.3 °C
Index of Refraction: 1.640
Molar Refractivity: 124.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 1.65
ACD/KOC (pH 5.5): 27.32
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.45
ACD/KOC (pH 7.4): 206.36
Polar Surface Area: 98 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 346.3±3.0 cm3

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