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: 216963
• Molecular Formular: C18H10N2O
• Molecular Mass: 270.2848
• Monoisotopic Mass: 270.07931295
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)ccn4)cccc3
• Canonical SMILES: O=c1c2ccccc2c2c3n1c1ccccc1c3ccn2
• InChI: InChI=1S/C18H10N2O/c21-18-14-7-2-1-6-12(14)16-17-13(9-10-19-16)11-5-3-4-8-15(11)20(17)18/h1-10H
• InChIKey: VODSHQYSLMKQCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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: 164272873
• PubChem CID: 288586

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1055439
• LogD (pH = 7.4): 3.107008
• Log P: 3.1070266
• Molar Refractivity: 79.9623 cm^3
• Polarizability: 34.48647 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds