12-oxo-N-(3,4,5-trimethoxyphenyl)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide

• ChemBase ID: 222449
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)Nc1cc(c(c(c1)OC)OC)OC)cc3
• Canonical SMILES: COc1c(OC)cc(cc1OC)NC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C23H25N3O5/c1-29-18-12-15(13-19(30-2)21(18)31-3)24-22(27)14-8-9-16-17(11-14)25-20-7-5-4-6-10-26(20)23(16)28/h8-9,11-13H,4-7,10H2,1-3H3,(H,24,27)
• InChIKey: QYQYXLWFRIPKSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-oxo-N-(3,4,5-trimethoxyphenyl)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide
• IUPAC Traditional name: 12-oxo-N-(3,4,5-trimethoxyphenyl)-6H,7H,8H,9H,10H-azepino[2,1-b]quinazoline-3-carboxamide

Database IDs

• PubChem SID: 164278359
• PubChem CID: 4536232

CALCULATED PROPERTIES

• Acid pKa: 10.823832
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7317526
• LogD (pH = 7.4): 2.7319677
• Log P: 2.732128
• Molar Refractivity: 119.307 cm^3
• Polarizability: 43.65908 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds