13,14-dimethoxy-1,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10,12,14-heptaen-16-one

• ChemBase ID: 186420
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: n12c(nc3c2cccc3)c2c(C1=O)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)n1c2nc2c1cccc2
• InChI: InChI=1S/C16H12N2O3/c1-20-12-8-7-9-13(14(12)21-2)16(19)18-11-6-4-3-5-10(11)17-15(9)18/h3-8H,1-2H3
• InChIKey: CIAHUXSXPDGRNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13,14-dimethoxy-1,8-diazatetracyclo[7.7.0.0^2,^7.0^1^0,^1^5]hexadeca-2,4,6,8,10,12,14-heptaen-16-one
• IUPAC Traditional name: 13,14-dimethoxy-1,8-diazatetracyclo[7.7.0.0^2,^7.0^1^0,^1^5]hexadeca-2,4,6,8,10,12,14-heptaen-16-one

Database IDs

• PubChem SID: 164242330
• PubChem CID: 933009

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1696525
• LogD (pH = 7.4): 2.1696692
• Log P: 2.1696694
• Molar Refractivity: 86.8793 cm^3
• Polarizability: 31.11018 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds