1-cyclopropyl-6-fluoro-7-(3-fluoro-4-piperazin-1-ylsulfonylphenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

C24H23F2N3O6S — CID 174358802

IUPAC1-cyclopropyl-6-fluoro-7-(3-fluoro-4-piperazin-1-ylsulfonylphenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(-c2ccc(S(=O)(=O)N3CCNCC3)c(F)c2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C24H23F2N3O6S/c1-35-23-20(13-2-5-19(17(25)10-13)36(33,34)28-8-6-27-7-9-28)18(26)11-15-21(23)29(14-3-4-14)12-16(22(15)30)24(31)32/h2,5,10-12,14,27H,3-4,6-9H2,1H3,(H,31,32)
InChIKeyPQNKMRPITBCPGT-UHFFFAOYSA-N
MW519.53 g/mol
LogP2.58
Rot. Bonds6

About 1-cyclopropyl-6-fluoro-7-(3-fluoro-4-piperazin-1-ylsulfonylphenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-(3-fluoro-4-piperazin-1-ylsulfonylphenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 174358802) has the molecular formula C24H23F2N3O6S and a molecular weight of 519.53 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-(3-fluoro-4-piperazin-1-ylsulfonylphenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-(3-fluoro-4-piperazin-1-ylsulfonylphenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID174358802
Molecular FormulaC24H23F2N3O6S
Molecular Weight519.53 g/mol
Exact Mass519.13
IUPAC Name1-cyclopropyl-6-fluoro-7-(3-fluoro-4-piperazin-1-ylsulfonylphenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(-c2ccc(S(=O)(=O)N3CCNCC3)c(F)c2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C24H23F2N3O6S/c1-35-23-20(13-2-5-19(17(25)10-13)36(33,34)28-8-6-27-7-9-28)18(26)11-15-21(23)29(14-3-4-14)12-16(22(15)30)24(31)32/h2,5,10-12,14,27H,3-4,6-9H2,1H3,(H,31,32)
InChIKeyPQNKMRPITBCPGT-UHFFFAOYSA-N
XLogP2.58
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-cyclopropyl-6-fluoro-7-(3-fluoro-4-piperazin-1-ylsulfonylphenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-(1,2,3,4,6,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 68990917
1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid
CID 21220452
boric acid;1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66924300
1-cyclopropyl-6-fluoro-7-[5-(hydroxyamino)-2-pyridinyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 174358631
1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 21087441
but-3-enal;1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 175125372
ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-4-oxoquinoline-3-carboxylate
CID 15870843
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid
CID 510382
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872
1-cyclopropyl-6-fluoro-8-methoxy-7-[5-methyl-6-(pentylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
CID 174359150
7-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11632736

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-(3-fluoro-4-piperazin-1-ylsulfonylphenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-(3-fluoro-4-piperazin-1-ylsulfonylphenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 174358802) is 1-cyclopropyl-6-fluoro-7-(3-fluoro-4-piperazin-1-ylsulfonylphenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-(3-fluoro-4-piperazin-1-ylsulfonylphenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-(3-fluoro-4-piperazin-1-ylsulfonylphenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(-c2ccc(S(=O)(=O)N3CCNCC3)c(F)c2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-(3-fluoro-4-piperazin-1-ylsulfonylphenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is PQNKMRPITBCPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O6S/c1-35-23-20(13-2-5-19(17(25)10-13)36(33,34)28-8-6-27-7-9-28)18(26)11-15-21(23)29(14-3-4-14)12-16(22(15)30)24(31)32/h2,5,10-12,14,27H,3-4,6-9H2,1H3,(H,31,32).
What are the key properties of 1-cyclopropyl-6-fluoro-7-(3-fluoro-4-piperazin-1-ylsulfonylphenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-(3-fluoro-4-piperazin-1-ylsulfonylphenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 519.53 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-(3-fluoro-4-piperazin-1-ylsulfonylphenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 174358802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).