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

• ChemBase ID: 222700
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)NCc1ccccc1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCCCC1)NCc1ccccc1
• InChI: InChI=1S/C21H21N3O2/c25-20(22-14-15-7-3-1-4-8-15)16-10-11-17-18(13-16)23-19-9-5-2-6-12-24(19)21(17)26/h1,3-4,7-8,10-11,13H,2,5-6,9,12,14H2,(H,22,25)
• InChIKey: SGXVTHAKWLEYME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278610
• PubChem CID: 2648475

CALCULATED PROPERTIES

• Acid pKa: 13.922529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9116163
• LogD (pH = 7.4): 2.9120407
• Log P: 2.9120464
• Molar Refractivity: 102.9716 cm^3
• Polarizability: 37.72216 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds