ChemSpider 2D Image | 1-[4-(4-Ethyl-1-piperazinyl)-3-(trifluoromethyl)phenyl]-3-{(1S,1aS,6bR)-5-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl}urea | C31H31F3N6O4

1-[4-(4-Ethyl-1-piperazinyl)-3-(trifluoromethyl)phenyl]-3-{(1S,1aS,6bR)-5-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl}urea

  • Molecular FormulaC31H31F3N6O4
  • Average mass608.611 Da
  • Monoisotopic mass608.235901 Da
  • ChemSpider ID129144389

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[4-(4-Ethyl-1-piperazinyl)-3-(trifluormethyl)phenyl]-3-{(1S,1aS,6bR)-5-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl}harnstoff [German] [ACD/IUPAC Name]
1-[4-(4-Ethyl-1-piperazinyl)-3-(trifluoromethyl)phenyl]-3-{(1S,1aS,6bR)-5-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl}urea [ACD/IUPAC Name]
1-[4-(4-Éthyl-1-pipérazinyl)-3-(trifluorométhyl)phényl]-3-{(1S,1aS,6bR)-5-[(7-oxo-5,6,7,8-tétrahydro-1,8-naphtyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl}urée [French] [ACD/IUPAC Name]
Urea, N-[(1S,1aS,6bR)-1a,6b-dihydro-5-[(5,6,7,8-tetrahydro-7-oxo-1,8-naphthyridin-4-yl)oxy]-1H-cyclopropa[b]benzofuran-1-yl]-N'-[4-(4-ethyl-1-piperazinyl)-3-(trifluoromethyl)phenyl]- [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: 724.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.8±3.0 kJ/mol
Flash Point: 391.8±32.9 °C
Index of Refraction: 1.673
Molar Refractivity: 153.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 14.88
ACD/KOC (pH 5.5): 53.06
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 809.99
ACD/KOC (pH 7.4): 2889.19
Polar Surface Area: 108 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 70.5±5.0 dyne/cm
Molar Volume: 409.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement