15,16-dimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-11,12-dione

• ChemBase ID: 304749
• Molecular Formular: C18H13NO4
• Molecular Mass: 307.30012
• Monoisotopic Mass: 307.0844579
• SMILES: c1(c(c2c3c(c1)c(=O)c(=O)[nH]c3cc1c2cccc1)OC)OC
• Canonical SMILES: COc1cc2c3c(c1OC)c1ccccc1cc3[nH]c(=O)c2=O
• InChI: InChI=1S/C18H13NO4/c1-22-13-8-11-14-12(19-18(21)16(11)20)7-9-5-3-4-6-10(9)15(14)17(13)23-2/h3-8H,1-2H3,(H,19,21)
• InChIKey: BAGGDUOPTSQTHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15,16-dimethoxy-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-11,12-dione
• IUPAC Traditional name: 15,16-dimethoxy-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-11,12-dione
• Synonyms: Norcepharadione B

Database IDs

• CAS Number: 57576-41-7

CALCULATED PROPERTIES

• Acid pKa: 9.266897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.615084
• LogD (pH = 7.4): 2.6095877
• Log P: 2.6151545
• Molar Refractivity: 86.3018 cm^3
• Polarizability: 34.59113 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Brown powder