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

• ChemBase ID: 222974
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)NCC(C)C)cc3
• Canonical SMILES: CC(CNC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1)C
• InChI: InChI=1S/C18H23N3O2/c1-12(2)11-19-17(22)13-7-8-14-15(10-13)20-16-6-4-3-5-9-21(16)18(14)23/h7-8,10,12H,3-6,9,11H2,1-2H3,(H,19,22)
• InChIKey: HOHPXECUVJWIIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278884
• PubChem CID: 32444482

CALCULATED PROPERTIES

• Acid pKa: 13.947709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.431445
• LogD (pH = 7.4): 2.431871
• Log P: 2.4318764
• Molar Refractivity: 92.1032 cm^3
• Polarizability: 33.66223 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