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

• ChemBase ID: 223013
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)N1CCCCC1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCCCC1)N1CCCCC1
• InChI: InChI=1S/C19H23N3O2/c23-18(21-10-4-2-5-11-21)14-8-9-15-16(13-14)20-17-7-3-1-6-12-22(17)19(15)24/h8-9,13H,1-7,10-12H2
• InChIKey: FHSPDLVLQXEYJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278923
• PubChem CID: 2099778

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.261191
• LogD (pH = 7.4): 2.26161
• Log P: 2.2616155
• Molar Refractivity: 95.3977 cm^3
• Polarizability: 34.776764 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