3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one

• ChemBase ID: 304472
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: c1ccc2c(c1)c1c3n2c(=O)c(c(c3ncc1)OC)OC
• Canonical SMILES: COc1c(OC)c2nccc3c2n(c1=O)c1ccccc31
• InChI: InChI=1S/C16H12N2O3/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2/h3-8H,1-2H3
• InChIKey: ATONBUGCNDSBBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one
• IUPAC Traditional name: 3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one
• Synonyms: Methylnigakinone; 4,5-Dimethoxycanthin-6-one

Database IDs

• CAS Number: 18110-87-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.190291
• LogD (pH = 7.4): 1.1903417
• Log P: 1.1903424
• Molar Refractivity: 77.9339 cm^3
• Polarizability: 31.917645 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder