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

• ChemBase ID: 222441
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)Nc1cc(NC(=O)C)ccc1)cc3
• Canonical SMILES: CC(=O)Nc1cccc(c1)NC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C22H22N4O3/c1-14(27)23-16-6-5-7-17(13-16)24-21(28)15-9-10-18-19(12-15)25-20-8-3-2-4-11-26(20)22(18)29/h5-7,9-10,12-13H,2-4,8,11H2,1H3,(H,23,27)(H,24,28)
• InChIKey: HADIJQUBMIEBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278351
• PubChem CID: 34757195

CALCULATED PROPERTIES

• Acid pKa: 11.264135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.442478
• LogD (pH = 7.4): 2.442791
• Log P: 2.442852
• Molar Refractivity: 114.7804 cm^3
• Polarizability: 40.95925 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