5,5,9-trimethyl-11-oxa-8-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-3-one hydrochloride

• ChemBase ID: 184789
• Molecular Formular: C18H18ClNO2
• Molecular Mass: 315.79402
• Monoisotopic Mass: 315.1026065
• SMILES: c12c(c3c(nc2C)CC(CC3=O)(C)C)c2c(o1)cccc2.Cl
• Canonical SMILES: O=C1CC(C)(C)Cc2c1c1c(c(n2)C)oc2c1cccc2.Cl
• InChI: InChI=1S/C18H17NO2.ClH/c1-10-17-15(11-6-4-5-7-14(11)21-17)16-12(19-10)8-18(2,3)9-13(16)20;/h4-7H,8-9H2,1-3H3;1H
• InChIKey: ZHGVCOSMKWTDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,9-trimethyl-11-oxa-8-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-3-one hydrochloride
• IUPAC Traditional name: 5,5,9-trimethyl-11-oxa-8-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-3-one hydrochloride

Database IDs

• PubChem SID: 164240699
• PubChem CID: 52993394

CALCULATED PROPERTIES

• Acid pKa: 16.78158
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8327136
• LogD (pH = 7.4): 2.8337922
• Log P: 2.8338058
• Molar Refractivity: 80.53 cm^3
• Polarizability: 33.536324 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds