6-methyl-5-propyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

• ChemBase ID: 187066
• Molecular Formular: C19H23NO2
• Molecular Mass: 297.39142
• Monoisotopic Mass: 297.17287898
• SMILES: c12c(c(c(c(=O)o2)CCC)C)cc2c3c1CCCN3CCC2
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)cc1c3c2CCCN3CCC1
• InChI: InChI=1S/C19H23NO2/c1-3-6-14-12(2)16-11-13-7-4-9-20-10-5-8-15(17(13)20)18(16)22-19(14)21/h11H,3-10H2,1-2H3
• InChIKey: KWAZUHOVFSJZTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-propyl-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one
• IUPAC Traditional name: 6-methyl-5-propyl-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one

Database IDs

• PubChem SID: 164242976
• PubChem CID: 933276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4385705
• LogD (pH = 7.4): 4.4443264
• Log P: 4.4444003
• Molar Refractivity: 89.6395 cm^3
• Polarizability: 33.638466 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds