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

• ChemBase ID: 222862
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)Nc1cc(OC)ccc1)cc3
• Canonical SMILES: COc1cccc(c1)NC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C21H21N3O3/c1-27-16-7-5-6-15(13-16)22-20(25)14-9-10-17-18(12-14)23-19-8-3-2-4-11-24(19)21(17)26/h5-7,9-10,12-13H,2-4,8,11H2,1H3,(H,22,25)
• InChIKey: GSLHAACCOKWXEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278772
• PubChem CID: 8068884

CALCULATED PROPERTIES

• Acid pKa: 11.3357935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0470965
• LogD (pH = 7.4): 3.0474179
• Log P: 3.0474703
• Molar Refractivity: 106.3806 cm^3
• Polarizability: 38.58967 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds