(9S)-11-[1-(4-fluorobenzenesulfonyl)piperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 219922
• Molecular Formular: C23H26FN3O4S
• Molecular Mass: 459.5336432
• Monoisotopic Mass: 459.16280555
• SMILES: S(=O)(=O)(N1CCC(C(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H26FN3O4S/c24-19-4-6-20(7-5-19)32(30,31)26-10-8-17(9-11-26)23(29)25-13-16-12-18(15-25)21-2-1-3-22(28)27(21)14-16/h1-7,16-18H,8-15H2
• InChIKey: UJMGULCLGOXNDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-11-[1-(4-fluorobenzenesulfonyl)piperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (9S)-11-[1-(4-fluorobenzenesulfonyl)piperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164275832
• PubChem CID: 42648608

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.79586256
• LogD (pH = 7.4): 0.7958755
• Log P: 0.79587567
• Molar Refractivity: 120.4581 cm^3
• Polarizability: 45.671707 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds