14,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one

• ChemBase ID: 304751
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: c1(c(c2c3c(c1)c(=O)[nH]c3cc1c2cccc1)OC)OC
• Canonical SMILES: COc1c(OC)cc2c3c1c1ccccc1cc3[nH]c2=O
• InChI: InChI=1S/C17H13NO3/c1-20-13-8-11-14-12(18-17(11)19)7-9-5-3-4-6-10(9)15(14)16(13)21-2/h3-8H,1-2H3,(H,18,19)
• InChIKey: YHQIYHDLBZXUON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14,15-dimethoxy-10-azatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one
• IUPAC Traditional name: 14,15-dimethoxy-10-azatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one
• Synonyms: Cepharanone B; Aristolactam BII

Database IDs

• CAS Number: 53948-09-7

CALCULATED PROPERTIES

• Acid pKa: 11.564997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7554955
• LogD (pH = 7.4): 2.7554677
• Log P: 2.7554958
• Molar Refractivity: 81.3603 cm^3
• Polarizability: 32.711815 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder