14-phenyl-10-(pyridin-3-yl)-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7-tetraen-12-one

• ChemBase ID: 191462
• Molecular Formular: C24H21N3O
• Molecular Mass: 367.44304
• Monoisotopic Mass: 367.16846231
• SMILES: C12=C(Nc3c(NC1c1cnccc1)cccc3)CC(CC2=O)c1ccccc1
• Canonical SMILES: O=C1CC(CC2=C1C(Nc1c(N2)cccc1)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C24H21N3O/c28-22-14-18(16-7-2-1-3-8-16)13-21-23(22)24(17-9-6-12-25-15-17)27-20-11-5-4-10-19(20)26-21/h1-12,15,18,24,26-27H,13-14H2
• InChIKey: GYJVSRHQFCTWSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-phenyl-10-(pyridin-3-yl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-12-one
• IUPAC Traditional name: 14-phenyl-10-(pyridin-3-yl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-12-one

Database IDs

• PubChem SID: 164247372
• PubChem CID: 2884540

CALCULATED PROPERTIES

• Acid pKa: 12.33945
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1225793
• LogD (pH = 7.4): 3.1861942
• Log P: 3.1870906
• Molar Refractivity: 114.2113 cm^3
• Polarizability: 42.18015 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds