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

• ChemBase ID: 222096
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)NCCc1cc(c(cc1)OC)OC)cc3
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C24H27N3O4/c1-30-20-10-7-16(14-21(20)31-2)11-12-25-23(28)17-8-9-18-19(15-17)26-22-6-4-3-5-13-27(22)24(18)29/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,25,28)
• InChIKey: UDTDIOQIPUJXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278006
• PubChem CID: 20888922

CALCULATED PROPERTIES

• Acid pKa: 13.946683
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.884934
• LogD (pH = 7.4): 2.8853595
• Log P: 2.885365
• Molar Refractivity: 120.653 cm^3
• Polarizability: 44.61686 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds