ChemSpider 2D Image | 2-(3-Cyclopropyl-1H-1,2,4-triazol-1-yl)-9-(3-fluoro-2-pyrazinyl)-7,8-dihydro[1,4]diazepino[7,1-a]isoquinolin-5(4H)-one | C22H18FN7O

2-(3-Cyclopropyl-1H-1,2,4-triazol-1-yl)-9-(3-fluoro-2-pyrazinyl)-7,8-dihydro[1,4]diazepino[7,1-a]isoquinolin-5(4H)-one

  • Molecular FormulaC22H18FN7O
  • Average mass415.423 Da
  • Monoisotopic mass415.155701 Da
  • ChemSpider ID58948387

More details:






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

[1,4]Diazepino[7,1-a]isoquinolin-5(4H)-one, 2-(3-cyclopropyl-1H-1,2,4-triazol-1-yl)-9-(3-fluoro-2-pyrazinyl)-7,8-dihydro- [ACD/Index Name]
2-(3-Cyclopropyl-1H-1,2,4-triazol-1-yl)-9-(3-fluor-2-pyrazinyl)-7,8-dihydro[1,4]diazepino[7,1-a]isochinolin-5(4H)-on [German] [ACD/IUPAC Name]
2-(3-Cyclopropyl-1H-1,2,4-triazol-1-yl)-9-(3-fluoro-2-pyrazinyl)-7,8-dihydro[1,4]diazépino[7,1-a]isoquinoléin-5(4H)-one [French] [ACD/IUPAC Name]
2-(3-Cyclopropyl-1H-1,2,4-triazol-1-yl)-9-(3-fluoro-2-pyrazinyl)-7,8-dihydro[1,4]diazepino[7,1-a]isoquinolin-5(4H)-one [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 720.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 389.8±35.7 °C
Index of Refraction: 1.811
Molar Refractivity: 112.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.41
ACD/LogD (pH 5.5): -0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.74
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 37.93
Polar Surface Area: 89 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 67.7±7.0 dyne/cm
Molar Volume: 260.7±7.0 cm3

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