6-(propan-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

• ChemBase ID: 119589
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: c12c(c(cc(=O)o2)C(C)C)cc2c3c1CCCN3CCC2
• Canonical SMILES: O=c1cc(C(C)C)c2c(o1)c1CCCN3c1c(c2)CCC3
• InChI: InChI=1S/C18H21NO2/c1-11(2)14-10-16(20)21-18-13-6-4-8-19-7-3-5-12(17(13)19)9-15(14)18/h9-11H,3-8H2,1-2H3
• InChIKey: WWZVTLIQPPVZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yl)-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-isopropyl-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one
• Synonyms: 9-isopropyl-2,3,6,7-tetrahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11(5H)-one

Database IDs

• PubChem SID: 162108114
• PubChem CID: 831331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8854287
• LogD (pH = 7.4): 3.8912258
• Log P: 3.8913002
• Molar Refractivity: 85.23 cm^3
• Polarizability: 31.795511 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true