9,9-dimethyl-18-oxo-1-azatetracyclo[9.7.0.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-16-carboxylic acid

• ChemBase ID: 119471
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: N12C(=O)c3c(C1CC(c1c(C2)cccc1)(C)C)cccc3C(=O)O
• Canonical SMILES: O=C1N2Cc3ccccc3C(CC2c2c1c(ccc2)C(=O)O)(C)C
• InChI: InChI=1S/C20H19NO3/c1-20(2)10-16-13-7-5-8-14(19(23)24)17(13)18(22)21(16)11-12-6-3-4-9-15(12)20/h3-9,16H,10-11H2,1-2H3,(H,23,24)
• InChIKey: IWHFLGWVCGKJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,9-dimethyl-18-oxo-1-azatetracyclo[9.7.0.0^3,^8.0^1^2,^1^7]octadeca-3(8),4,6,12,14,16-hexaene-16-carboxylic acid
• IUPAC Traditional name: 9,9-dimethyl-18-oxo-1-azatetracyclo[9.7.0.0^3,^8.0^1^2,^1^7]octadeca-3(8),4,6,12,14,16-hexaene-16-carboxylic acid
• Synonyms: 13,13-dimethyl-7-oxo-7,11b,12,13-tetrahydro-5H-benzo[5,6]azepino[2,1-a]isoindole-8-carboxylic acid

Database IDs

• PubChem SID: 162107612
• PubChem CID: 3327517

CALCULATED PROPERTIES

• Acid pKa: 3.6095247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6496222
• LogD (pH = 7.4): 0.19611241
• Log P: 3.5358121
• Molar Refractivity: 91.9577 cm^3
• Polarizability: 34.65977 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true