3-(pyrrolidine-1-carbonyl)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one

• ChemBase ID: 223065
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)N1CCCC1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCCCC1)N1CCCC1
• InChI: InChI=1S/C18H21N3O2/c22-17(20-9-4-5-10-20)13-7-8-14-15(12-13)19-16-6-2-1-3-11-21(16)18(14)23/h7-8,12H,1-6,9-11H2
• InChIKey: XSENRNGNHNZBRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-carbonyl)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one
• IUPAC Traditional name: 3-(pyrrolidine-1-carbonyl)-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-12-one

Database IDs

• PubChem SID: 164278975
• PubChem CID: 6623423

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8166225
• LogD (pH = 7.4): 1.8170414
• Log P: 1.8170468
• Molar Refractivity: 90.7967 cm^3
• Polarizability: 32.9391 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds