2,3-dimethoxy-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one

• ChemBase ID: 232680
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(c(c3)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C15H18N2O3/c1-19-12-8-10-11(9-13(12)20-2)16-14-6-4-3-5-7-17(14)15(10)18/h8-9H,3-7H2,1-2H3
• InChIKey: XDUNCLSLEFOXHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one
• IUPAC Traditional name: 2,3-dimethoxy-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-12-one
• Synonyms: 2,3-dimethoxy-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-one

Database IDs

• MDL Number: MFCD03617945
• PubChem SID: 164288590
• PubChem CID: 380991

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7955287
• LogD (pH = 7.4): 1.7978842
• Log P: 1.7979144
• Molar Refractivity: 77.3103 cm^3
• Polarizability: 28.51566 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.294

Product Information

• Purity: 95%