N-(4-acetamidophenyl)-12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide

• ChemBase ID: 221960
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)Nc1ccc(NC(=O)C)cc1)cc3
• Canonical SMILES: CC(=O)Nc1ccc(cc1)NC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C22H22N4O3/c1-14(27)23-16-7-9-17(10-8-16)24-21(28)15-6-11-18-19(13-15)25-20-5-3-2-4-12-26(20)22(18)29/h6-11,13H,2-5,12H2,1H3,(H,23,27)(H,24,28)
• InChIKey: AWBORJRRHORKBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetamidophenyl)-12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide
• IUPAC Traditional name: N-(4-acetamidophenyl)-12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazoline-3-carboxamide

Database IDs

• PubChem SID: 164277870
• PubChem CID: 3964022

CALCULATED PROPERTIES

• Acid pKa: 11.492601
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4424782
• LogD (pH = 7.4): 2.4428139
• Log P: 2.442852
• Molar Refractivity: 114.7804 cm^3
• Polarizability: 40.95878 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds