ChemSpider 2D Image | 3-Fluoro-N-{3-[(5aR,11bR)-7-(2-hydroxyethyl)-11b-methyl-6-oxo-1,2,4,5,5a,6,7,11b-octahydrooxepino[4,5-c][1,8]naphthyridin-10-yl]-4-methylphenyl}-2-(trifluoromethyl)isonicotinamide | C29H28F4N4O4

3-Fluoro-N-{3-[(5aR,11bR)-7-(2-hydroxyethyl)-11b-methyl-6-oxo-1,2,4,5,5a,6,7,11b-octahydrooxepino[4,5-c][1,8]naphthyridin-10-yl]-4-methylphenyl}-2-(trifluoromethyl)isonicotinamide

  • Molecular FormulaC29H28F4N4O4
  • Average mass572.551 Da
  • Monoisotopic mass572.204651 Da
  • ChemSpider ID129095677

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-Fluor-N-{3-[(5aR,11bR)-7-(2-hydroxyethyl)-11b-methyl-6-oxo-1,2,4,5,5a,6,7,11b-octahydrooxepino[4,5-c][1,8]naphthyridin-10-yl]-4-methylphenyl}-2-(trifluormethyl)isonicotinamid [German] [ACD/IUPAC Name]
3-Fluoro-N-{3-[(5aR,11bR)-7-(2-hydroxyethyl)-11b-methyl-6-oxo-1,2,4,5,5a,6,7,11b-octahydrooxepino[4,5-c][1,8]naphthyridin-10-yl]-4-methylphenyl}-2-(trifluoromethyl)isonicotinamide [ACD/IUPAC Name]
3-Fluoro-N-{3-[(5aR,11bR)-7-(2-hydroxyéthyl)-11b-méthyl-6-oxo-1,2,4,5,5a,6,7,11b-octahydrooxépino[4,5-c][1,8]naphtyridin-10-yl]-4-méthylphényl}-2-(trifluorométhyl)isonicotinamide [French] [ACD/IUPAC Name]
4-Pyridinecarboxamide, 3-fluoro-N-[4-methyl-3-[(5aR,11bR)-1,2,4,5,5a,6,7,11b-octahydro-7-(2-hydroxyethyl)-11b-methyl-6-oxooxepino[4,5-c][1,8]naphthyridin-10-yl]phenyl]-2-(trifluoromethyl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 700.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 377.2±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 140.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 155.25
ACD/KOC (pH 5.5): 1287.28
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 154.61
ACD/KOC (pH 7.4): 1281.96
Polar Surface Area: 105 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 419.0±3.0 cm3

Click to predict properties on the Chemicalize site


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