methyl 4-[({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)methyl]benzoate

• ChemBase ID: 220008
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C22H22N2O4/c1-27-22(26)16-8-6-15(7-9-16)14-28-17-10-11-19-18(13-17)21(25)24-12-4-2-3-5-20(24)23-19/h6-11,13H,2-5,12,14H2,1H3
• InChIKey: IUOUSSRYVLGXAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)methyl]benzoate
• IUPAC Traditional name: methyl 4-[({12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-2-yl}oxy)methyl]benzoate

Database IDs

• PubChem SID: 164275918
• PubChem CID: 17571870

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6672127
• LogD (pH = 7.4): 3.6833262
• Log P: 3.6835356
• Molar Refractivity: 107.485 cm^3
• Polarizability: 39.99226 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds