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

• ChemBase ID: 220459
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)Nc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C24H27N3O3/c1-16(2)17-7-9-18(10-8-17)25-23(28)15-30-19-11-12-21-20(14-19)24(29)27-13-5-3-4-6-22(27)26-21/h7-12,14,16H,3-6,13,15H2,1-2H3,(H,25,28)
• InChIKey: ZYHBWUHBXHAZSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276369
• PubChem CID: 17572264

CALCULATED PROPERTIES

• Acid pKa: 12.653881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.097235
• LogD (pH = 7.4): 4.112677
• Log P: 4.1128798
• Molar Refractivity: 119.3998 cm^3
• Polarizability: 44.05414 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds