ChemSpider 2D Image | 6-Methyl-4-(4-oxo-4-{2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl}butyl)-2H-1,4-benzoxazin-3(4H)-one | C27H27F3N4O3

6-Methyl-4-(4-oxo-4-{2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl}butyl)-2H-1,4-benzoxazin-3(4H)-one

  • Molecular FormulaC27H27F3N4O3
  • Average mass512.523 Da
  • Monoisotopic mass512.203552 Da
  • ChemSpider ID65229538

More details:

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

2H-1,4-Benzoxazin-3(4H)-one, 4-[4-[7,8-dihydro-2-[4-(trifluoromethyl)phenyl]-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-4-oxobutyl]-6-methyl- [ACD/Index Name]
6-Methyl-4-(4-oxo-4-{2-[4-(trifluormethyl)phenyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl}butyl)-2H-1,4-benzoxazin-3(4H)-on [German] [ACD/IUPAC Name]
6-Methyl-4-(4-oxo-4-{2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl}butyl)-2H-1,4-benzoxazin-3(4H)-one [ACD/IUPAC Name]
6-Méthyl-4-(4-oxo-4-{2-[4-(trifluorométhyl)phényl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazépin-5(6H)-yl}butyl)-2H-1,4-benzoxazin-3(4H)-one [French] [ACD/IUPAC Name]
6-methyl-4-{4-oxo-4-[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]butyl}-2H-1,4-benzoxazin-3(4H)-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 755.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.1±3.0 kJ/mol
Flash Point: 410.8±32.9 °C
Index of Refraction: 1.622
Molar Refractivity: 132.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 988.14
ACD/KOC (pH 5.5): 4844.77
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 988.28
ACD/KOC (pH 7.4): 4845.44
Polar Surface Area: 68 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 375.4±7.0 cm3

Click to predict properties on the Chemicalize site


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