10-methoxy-2H,3H,5H-[1,4]dioxepino[6,5-c]quinolin-5-one

• ChemBase ID: 120188
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c12c(c3c(nc2)ccc(c3)OC)OCCOC1=O
• Canonical SMILES: COc1ccc2c(c1)c1OCCOC(=O)c1cn2
• InChI: InChI=1S/C13H11NO4/c1-16-8-2-3-11-9(6-8)12-10(7-14-11)13(15)18-5-4-17-12/h2-3,6-7H,4-5H2,1H3
• InChIKey: MRUROZNFQGNOFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-2H,3H,5H-[1,4]dioxepino[6,5-c]quinolin-5-one
• IUPAC Traditional name: 10-methoxy-2H,3H-[1,4]dioxepino[6,5-c]quinolin-5-one
• Synonyms: 10-methoxy-2H-[1,4]dioxepino[6,5-c]quinolin-5(3H)-one

Database IDs

• PubChem SID: 162214541
• PubChem CID: 50877399

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4170672
• LogD (pH = 7.4): 1.4471117
• Log P: 1.44751
• Molar Refractivity: 62.962 cm^3
• Polarizability: 25.675447 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds