15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one

• ChemBase ID: 192936
• Molecular Formular: C17H11NO
• Molecular Mass: 245.27534
• Monoisotopic Mass: 245.08406398
• SMILES: c12c3c(C(=O)c4c1cccc4)cccc3nc(c2)C
• Canonical SMILES: Cc1nc2cccc3c2c(c1)c1ccccc1C3=O
• InChI: InChI=1S/C17H11NO/c1-10-9-14-11-5-2-3-6-12(11)17(19)13-7-4-8-15(18-10)16(13)14/h2-9H,1H3
• InChIKey: PWVPMWHZFKAUMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-methyl-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one
• IUPAC Traditional name: 15-methyl-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one

Database IDs

• PubChem SID: 164248846
• PubChem CID: 906373

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3925166
• LogD (pH = 7.4): 3.3955643
• Log P: 3.3956032
• Molar Refractivity: 74.2245 cm^3
• Polarizability: 31.17371 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds