ChemSpider 2D Image | 7-(4-Chloro-2-fluorobenzyl)-2-[methyl(3-pyridinylmethyl)amino]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one | C22H23ClFN5O

7-(4-Chloro-2-fluorobenzyl)-2-[methyl(3-pyridinylmethyl)amino]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

  • Molecular FormulaC22H23ClFN5O
  • Average mass427.902 Da
  • Monoisotopic mass427.157501 Da
  • ChemSpider ID44224326

More details:

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

4H-Pyrimido[4,5-d]azepin-4-one, 7-[(4-chloro-2-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydro-2-[methyl(3-pyridinylmethyl)amino]- [ACD/Index Name]
7-(4-Chlor-2-fluorbenzyl)-2-[methyl(3-pyridinylmethyl)amino]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-on [German] [ACD/IUPAC Name]
7-(4-Chloro-2-fluorobenzyl)-2-[methyl(3-pyridinylmethyl)amino]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one [ACD/IUPAC Name]
7-(4-Chloro-2-fluorobenzyl)-2-[méthyl(3-pyridinylméthyl)amino]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azépin-4-one [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.653
Molar Refractivity: 116.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 2.24
ACD/KOC (pH 5.5): 25.11
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 43.53
ACD/KOC (pH 7.4): 488.59
Polar Surface Area: 61 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 316.8±7.0 cm3

Click to predict properties on the Chemicalize site


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