1,12-diazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaen-19-one

• ChemBase ID: 181506
• Molecular Formular: C17H14N2O
• Molecular Mass: 262.30586
• Monoisotopic Mass: 262.11061308
• SMILES: n12c(=O)c3c(nc1CCCc1c2cccc1)cccc3
• Canonical SMILES: O=c1n2c(CCCc3c2cccc3)nc2c1cccc2
• InChI: InChI=1S/C17H14N2O/c20-17-13-8-2-3-9-14(13)18-16-11-5-7-12-6-1-4-10-15(12)19(16)17/h1-4,6,8-10H,5,7,11H2
• InChIKey: VWMHGZOUVNZGBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,12-diazatetracyclo[9.8.0.0^2,^7.0^1^3,^1^8]nonadeca-2(7),3,5,11,13,15,17-heptaen-19-one
• IUPAC Traditional name: 1,12-diazatetracyclo[9.8.0.0^2,^7.0^1^3,^1^8]nonadeca-2(7),3,5,11,13,15,17-heptaen-19-one

Database IDs

• PubChem SID: 164237416
• PubChem CID: 900100

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.405306
• LogD (pH = 7.4): 3.4053063
• Log P: 3.4053063
• Molar Refractivity: 79.9301 cm^3
• Polarizability: 29.475306 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds