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

• ChemBase ID: 223113
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)Nc1ccc(C(=O)C)cc1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCCCC1)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H21N3O3/c1-14(26)15-6-9-17(10-7-15)23-21(27)16-8-11-18-19(13-16)24-20-5-3-2-4-12-25(20)22(18)28/h6-11,13H,2-5,12H2,1H3,(H,23,27)
• InChIKey: CEFUPGIKXZPBIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279023
• PubChem CID: 2353327

CALCULATED PROPERTIES

• Acid pKa: 11.05485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7624147
• LogD (pH = 7.4): 2.7626932
• Log P: 2.7627892
• Molar Refractivity: 110.3202 cm^3
• Polarizability: 39.806206 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds