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

• ChemBase ID: 222633
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)Nc1ccccc1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCCCC1)Nc1ccccc1
• InChI: InChI=1S/C20H19N3O2/c24-19(21-15-7-3-1-4-8-15)14-10-11-16-17(13-14)22-18-9-5-2-6-12-23(18)20(16)25/h1,3-4,7-8,10-11,13H,2,5-6,9,12H2,(H,21,24)
• InChIKey: LSCFSGIPCIMEEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278543
• PubChem CID: 4816890

CALCULATED PROPERTIES

• Acid pKa: 11.758556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.204768
• LogD (pH = 7.4): 3.205119
• Log P: 3.2051418
• Molar Refractivity: 99.9174 cm^3
• Polarizability: 36.065273 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