8-methyl-2H,3H,5H-[1,4]dioxepino[6,5-c]quinolin-5-one

• ChemBase ID: 120216
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c12c(c3c(nc2)c(ccc3)C)OCCOC1=O
• Canonical SMILES: O=C1OCCOc2c1cnc1c2cccc1C
• InChI: InChI=1S/C13H11NO3/c1-8-3-2-4-9-11(8)14-7-10-12(9)16-5-6-17-13(10)15/h2-4,7H,5-6H2,1H3
• InChIKey: CEVBCYZTBFVXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2H,3H,5H-[1,4]dioxepino[6,5-c]quinolin-5-one
• IUPAC Traditional name: 8-methyl-2H,3H-[1,4]dioxepino[6,5-c]quinolin-5-one
• Synonyms: 8-methyl-2H-[1,4]dioxepino[6,5-c]quinolin-5(3H)-one

Database IDs

• PubChem SID: 162214569
• PubChem CID: 50877402

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0924807
• LogD (pH = 7.4): 2.1182628
• Log P: 2.1186025
• Molar Refractivity: 61.54 cm^3
• Polarizability: 24.91813 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds