(1S,9S)-11-(1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 218989
• Molecular Formular: C25H23F2N3O4
• Molecular Mass: 467.4646264
• Monoisotopic Mass: 467.16566267
• SMILES: c1(cn(c2c(c1=O)cc(c(c2OC)F)F)C1CC1)C(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: COc1c(F)c(F)cc2c1n(cc(c2=O)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C1CC1
• InChI: InChI=1S/C25H23F2N3O4/c1-34-24-21(27)18(26)8-16-22(24)29(15-5-6-15)12-17(23(16)32)25(33)28-9-13-7-14(11-28)19-3-2-4-20(31)30(19)10-13/h2-4,8,12-15H,5-7,9-11H2,1H3
• InChIKey: GUOOZKMOKOMTOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-(1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-(1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164274899
• PubChem CID: 16408920

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5198048
• LogD (pH = 7.4): 1.5198365
• Log P: 1.519837
• Molar Refractivity: 123.2855 cm^3
• Polarizability: 44.69878 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds