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]-2-methylphenyl}-3-(6-methoxy-3-pyridinyl)urea | C31H37N7O5

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]-2-methylphenyl}-3-(6-methoxy-3-pyridinyl)urea

  • Molecular FormulaC31H37N7O5
  • Average mass587.669 Da
  • Monoisotopic mass587.285645 Da
  • ChemSpider ID76810702

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]-2-methylphenyl}-3-(6-methoxy-3-pyridinyl)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]-2-methylphenyl}-3-(6-methoxy-3-pyridinyl)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]-2-méthylphényl}-3-(6-méthoxy-3-pyridinyl)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]-2-methylphenyl]-N'-(6-methoxy-3-pyridinyl)- [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: 1.626
Molar Refractivity: 160.7±0.3 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 481.24
ACD/KOC (pH 5.5): 2886.91
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 484.80
ACD/KOC (pH 7.4): 2908.32
Polar Surface Area: 131 Å2
Polarizability: 63.7±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 454.1±3.0 cm3

Click to predict properties on the Chemicalize site


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