ChemSpider 2D Image | 1-{4-[6-Ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]oct-3-yl)-5-oxo-5,6,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl}-3-(2-fluoroethyl)urea | C26H33FN6O4

1-{4-[6-Ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]oct-3-yl)-5-oxo-5,6,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl}-3-(2-fluoroethyl)urea

  • Molecular FormulaC26H33FN6O4
  • Average mass512.576 Da
  • Monoisotopic mass512.254761 Da
  • ChemSpider ID76721011

More details:

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

1-{4-[6-Ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]oct-3-yl)-5-oxo-5,6,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl}-3-(2-fluorethyl)harnstoff [German] [ACD/IUPAC Name]
1-{4-[6-Ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]oct-3-yl)-5-oxo-5,6,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl}-3-(2-fluoroethyl)urea [ACD/IUPAC Name]
1-{4-[6-Éthyl-8,8-diméthyl-2-(8-oxa-3-azabicyclo[3.2.1]oct-3-yl)-5-oxo-5,6,7,8-tétrahydropyrimido[5,4-f][1,4]oxazépin-4-yl]phényl}-3-(2-fluoroéthyl)urée [French] [ACD/IUPAC Name]
Urea, N-[4-[6-ethyl-5,6,7,8-tetrahydro-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]oct-3-yl)-5-oxopyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-N'-(2-fluoroethyl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.582
Molar Refractivity: 134.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.86
ACD/KOC (pH 5.5): 813.90
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.13
ACD/KOC (pH 7.4): 816.56
Polar Surface Area: 109 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 404.0±3.0 cm3

Click to predict properties on the Chemicalize site


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