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

• ChemBase ID: 120244
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c12c(c3c(nc2)c(OC)ccc3)NCCNC1=O
• Canonical SMILES: COc1cccc2c1ncc1c2NCCNC1=O
• InChI: InChI=1S/C13H13N3O2/c1-18-10-4-2-3-8-11-9(7-16-12(8)10)13(17)15-6-5-14-11/h2-4,7,14H,5-6H2,1H3,(H,15,17)
• InChIKey: RBMKUVAAMHPXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214597
• PubChem CID: 50877371

CALCULATED PROPERTIES

• Acid pKa: 14.438728
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8394937
• LogD (pH = 7.4): 0.99633133
• Log P: 0.9987987
• Molar Refractivity: 68.6424 cm^3
• Polarizability: 26.384178 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds