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1-Ethyl-6-fluoro-4-oxo-7-(4-((2,4,6-tri-isopropylphenyl)sulfonyl)piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

View entire compound with spectra: 1 NMR, and 1 MS (GC)

1-Ethyl-6-fluoro-4-oxo-7-(4-((2,4,6-tri-isopropylphenyl)sulfonyl)piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
SpectraBase Compound ID 1AXhuceMPbX
InChI InChI=1S/C31H40FN3O5S/c1-8-33-17-25(31(37)38)29(36)24-15-26(32)28(16-27(24)33)34-9-11-35(12-10-34)41(39,40)30-22(19(4)5)13-21(18(2)3)14-23(30)20(6)7/h13-20H,8-12H2,1-7H3,(H,37,38)
InChIKey VWLHAISQWXTYED-UHFFFAOYSA-N
Mol Weight 585.7 g/mol
Molecular Formula C31H40FN3O5S
Exact Mass 585.267271 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4EWjOatgFvC
Name 1-Ethyl-6-fluoro-4-oxo-7-(4-((2,4,6-tri-isopropylphenyl)sulfonyl)piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 585.267270732 u
Formula C31H40FN3O5S
InChI InChI=1S/C31H40FN3O5S/c1-8-33-17-25(31(37)38)29(36)24-15-26(32)28(16-27(24)33)34-9-11-35(12-10-34)41(39,40)30-22(19(4)5)13-21(18(2)3)14-23(30)20(6)7/h13-20H,8-12H2,1-7H3,(H,37,38)
InChIKey VWLHAISQWXTYED-UHFFFAOYSA-N
Molecular Weight 585.735 g/mol
SMILES C=1(S(N2CCN(C3=CC=4N(C=C(C(C4C=C3F)=O)C(=O)O)CC)CC2)(=O)=O)C(=CC(=CC1C(C)C)C(C)C)C(C)C