ChemSpider 2D Image | 1-(4-{[2-(1H-Imidazol-2-yl)ethyl]amino}phenyl)-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-5-(tetrahydro-2H-pyran-4-yl)-1,3-dihydro-2H-1,3,4-benzotriazepin-2-one | C36H40N6O2

1-(4-{[2-(1H-Imidazol-2-yl)ethyl]amino}phenyl)-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-5-(tetrahydro-2H-pyran-4-yl)-1,3-dihydro-2H-1,3,4-benzotriazepin-2-one

  • Molecular FormulaC36H40N6O2
  • Average mass588.742 Da
  • Monoisotopic mass588.321289 Da
  • ChemSpider ID23289442

More details:

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

1-(4-{[2-(1H-Imidazol-2-yl)ethyl]amino}phenyl)-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-5-(tetrahydro-2H-pyran-4-yl)-1,3-dihydro-2H-1,3,4-benzotriazepin-2-on [German] [ACD/IUPAC Name]
1-(4-{[2-(1H-Imidazol-2-yl)ethyl]amino}phenyl)-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-5-(tetrahydro-2H-pyran-4-yl)-1,3-dihydro-2H-1,3,4-benzotriazepin-2-one [ACD/IUPAC Name]
1-(4-{[2-(1H-Imidazol-2-yl)éthyl]amino}phényl)-8-méthyl-3-(6,7,8,9-tétrahydro-5H-benzo[7]annulén-7-yl)-5-(tétrahydro-2H-pyran-4-yl)-1,3-dihydro-2H-1,3,4-benzotriazépin-2-one [French] [ACD/IUPAC Name]
2H-1,3,4-Benzotriazepin-2-one, 1,3-dihydro-1-[4-[[2-(1H-imidazol-2-yl)ethyl]amino]phenyl]-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzocyclohepten-7-yl)-5-(tetrahydro-2H-pyran-4-yl)- [ACD/Index Name]
1-(4-(2-(1H-imidazol-2-yl)-ethylamino)-phenyl)-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-5-(tetrahydropyran-4-yl)-1H-1,3,4-benzotriazepin-2(3H)-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 853.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 124.1±3.0 kJ/mol
Flash Point: 470.1±37.1 °C
Index of Refraction: 1.685
Molar Refractivity: 172.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 31.61
ACD/KOC (pH 5.5): 98.53
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1261.99
ACD/KOC (pH 7.4): 3933.59
Polar Surface Area: 86 Å2
Polarizability: 68.5±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 454.7±7.0 cm3

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