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

• ChemBase ID: 222168
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)Nc1ccc(cc1)OC)cc3
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C21H21N3O3/c1-27-16-9-7-15(8-10-16)22-20(25)14-6-11-17-18(13-14)23-19-5-3-2-4-12-24(19)21(17)26/h6-11,13H,2-5,12H2,1H3,(H,22,25)
• InChIKey: JWWRHDDITAPNKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278078
• PubChem CID: 7519229

CALCULATED PROPERTIES

• Acid pKa: 11.559528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0470967
• LogD (pH = 7.4): 3.0474372
• Log P: 3.0474703
• Molar Refractivity: 106.3806 cm^3
• Polarizability: 38.588882 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds