9-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase ID: 217073
• Molecular Formular: C24H14N2O
• Molecular Mass: 346.38076
• Monoisotopic Mass: 346.11061308
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)c(cn4)c1ccccc1)cccc3
• Canonical SMILES: O=c1n2c3ccccc3c3c2c(c2c1cccc2)ncc3c1ccccc1
• InChI: InChI=1S/C24H14N2O/c27-24-17-11-5-4-10-16(17)22-23-21(18-12-6-7-13-20(18)26(23)24)19(14-25-22)15-8-2-1-3-9-15/h1-14H
• InChIKey: ZHSJZDAOLZXUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-phenyl-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC Traditional name: 9-phenyl-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

Database IDs

• PubChem SID: 164272983
• PubChem CID: 4971748

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 4.7536626
• LogD (pH = 7.4): 4.754245
• Log P: 4.754252
• Molar Refractivity: 105.0985 cm^3
• Polarizability: 45.62099 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds