7-methyl-4-{2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-3-yl}-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione

• ChemBase ID: 227386
• Molecular Formular: C21H18N2O4
• Molecular Mass: 362.37862
• Monoisotopic Mass: 362.12665707
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1c(=O)n2c3c(c1)cccc3CCC2
• Canonical SMILES: O=C1Oc2cc(C)[nH]c(=O)c2C(C1)c1cc2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C21H18N2O4/c1-11-8-16-18(20(25)22-11)14(10-17(24)27-16)15-9-13-5-2-4-12-6-3-7-23(19(12)13)21(15)26/h2,4-5,8-9,14H,3,6-7,10H2,1H3,(H,22,25)
• InChIKey: SDLPABBRQSYSFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-4-{2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-3-yl}-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione
• IUPAC Traditional name: 7-methyl-4-{2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-3-yl}-3H,4H,6H-pyrano[3,2-c]pyridine-2,5-dione

Database IDs

• PubChem SID: 164283296
• PubChem CID: 71754516

CALCULATED PROPERTIES

• Acid pKa: -11.012846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1920409
• LogD (pH = 7.4): -1.1616957
• Log P: -3.4545622
• Molar Refractivity: 101.6962 cm^3
• Polarizability: 37.568565 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