(1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase ID: 186535
• Molecular Formular: C28H33ClFN5O3
• Molecular Mass: 542.0447232
• Monoisotopic Mass: 541.22559584
• SMILES: c1(C(=O)N2[C@@H]3Cn4c([C@@H](C3)CC2)cccc4=O)c(=O)c2c(n(c1)CC)cc(N1CCN(CC1)C)c(c2)F.Cl
• Canonical SMILES: CCn1cc(C(=O)N2CC[C@@H]3C[C@H]2Cn2c3cccc2=O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F.Cl
• InChI: InChI=1S/C28H32FN5O3.ClH/c1-3-31-17-21(27(36)20-14-22(29)25(15-24(20)31)32-11-9-30(2)10-12-32)28(37)33-8-7-18-13-19(33)16-34-23(18)5-4-6-26(34)35;/h4-6,14-15,17-19H,3,7-13,16H2,1-2H3;1H/t18-,19+;/m0./s1
• InChIKey: XPKISLLGRQKTLQ-GRTNUQQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC Traditional name: (1S,9R)-10-[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]-7,10-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

Database IDs

• PubChem SID: 164242445
• PubChem CID: 52993467

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8187131
• LogD (pH = 7.4): 1.7010431
• Log P: 1.7394706
• Molar Refractivity: 144.3818 cm^3
• Polarizability: 52.434296 Å^3
• Polar Surface Area: 67.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds