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

• ChemBase ID: 222976
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)NC(C)C)cc3
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1)C
• InChI: InChI=1S/C17H21N3O2/c1-11(2)18-16(21)12-7-8-13-14(10-12)19-15-6-4-3-5-9-20(15)17(13)22/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,21)
• InChIKey: BAWCZXFRVHYHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278886
• PubChem CID: 4536224

CALCULATED PROPERTIES

• Acid pKa: 14.060644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9605258
• LogD (pH = 7.4): 1.9609507
• Log P: 1.9609562
• Molar Refractivity: 87.5264 cm^3
• Polarizability: 31.824244 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds