7-methyl-4-{11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-10-yl}-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione

• ChemBase ID: 227801
• Molecular Formular: C20H16N2O4
• Molecular Mass: 348.35204
• Monoisotopic Mass: 348.111007
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1c(=O)n2c3c(c1)cccc3CC2
• Canonical SMILES: O=C1Oc2cc(C)[nH]c(=O)c2C(C1)c1cc2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C20H16N2O4/c1-10-7-15-17(19(24)21-10)13(9-16(23)26-15)14-8-12-4-2-3-11-5-6-22(18(11)12)20(14)25/h2-4,7-8,13H,5-6,9H2,1H3,(H,21,24)
• InChIKey: OBSNVRNMWUONAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-4-{11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-10-yl}-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione
• IUPAC Traditional name: 7-methyl-4-{11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-10-yl}-3H,4H,6H-pyrano[3,2-c]pyridine-2,5-dione

Database IDs

• PubChem SID: 164283711
• PubChem CID: 71754921

CALCULATED PROPERTIES

• Acid pKa: -11.013427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6214051
• LogD (pH = 7.4): -1.6060625
• Log P: -3.6343622
• Molar Refractivity: 97.0952 cm^3
• Polarizability: 35.732075 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds