9-methoxy-1H,2H,3H,4H,5H-[1,4]diazepino[6,5-c]quinolin-5-one

• ChemBase ID: 120204
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c12c(c3c(nc2)cc(cc3)OC)NCCNC1=O
• Canonical SMILES: COc1ccc2c(c1)ncc1c2NCCNC1=O
• InChI: InChI=1S/C13H13N3O2/c1-18-8-2-3-9-11(6-8)16-7-10-12(9)14-4-5-15-13(10)17/h2-3,6-7,14H,4-5H2,1H3,(H,15,17)
• InChIKey: GLRPZEORKXPCHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-1H,2H,3H,4H,5H-[1,4]diazepino[6,5-c]quinolin-5-one
• IUPAC Traditional name: 9-methoxy-1H,2H,3H,4H-[1,4]diazepino[6,5-c]quinolin-5-one
• Synonyms: 9-methoxy-3,4-dihydro-1H-[1,4]diazepino[6,5-c]quinolin-5(2H)-one

Database IDs

• PubChem SID: 162214557
• PubChem CID: 50877300

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.20214696
• LogD (pH = 7.4): 0.7875316
• Log P: 0.9987987
• Molar Refractivity: 68.6424 cm^3
• Polarizability: 26.377184 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.69069
• H Acceptors: 4
• H Donor: 2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds