1-ethyl-6-fluoro-7-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

C26H24FN3O5S — CID 56931572

IUPAC1-ethyl-6-fluoro-7-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4cccc5ccccc45)CC3)cc21
InChIInChI=1S/C26H24FN3O5S/c1-2-28-16-20(26(32)33)25(31)19-14-21(27)23(15-22(19)28)29-10-12-30(13-11-29)36(34,35)24-9-5-7-17-6-3-4-8-18(17)24/h3-9,14-16H,2,10-13H2,1H3,(H,32,33)
InChIKeyAMQFSJVGZQZFKI-UHFFFAOYSA-N
MW509.56 g/mol
LogP3.52
Rot. Bonds5

About 1-ethyl-6-fluoro-7-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

1-ethyl-6-fluoro-7-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 56931572) has the molecular formula C26H24FN3O5S and a molecular weight of 509.56 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-fluoro-7-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID56931572
Molecular FormulaC26H24FN3O5S
Molecular Weight509.56 g/mol
Exact Mass509.14
IUPAC Name1-ethyl-6-fluoro-7-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4cccc5ccccc45)CC3)cc21
InChIInChI=1S/C26H24FN3O5S/c1-2-28-16-20(26(32)33)25(31)19-14-21(27)23(15-22(19)28)29-10-12-30(13-11-29)36(34,35)24-9-5-7-17-6-3-4-8-18(17)24/h3-9,14-16H,2,10-13H2,1H3,(H,32,33)
InChIKeyAMQFSJVGZQZFKI-UHFFFAOYSA-N
XLogP3.52
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-6-fluoro-7-(4-naphthalen-1-ylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142486682
7-[4-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22277586
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14795805
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydron;methanesulfonate
CID 24883450
CID 88745389
CID 88745389
1-ethyl-6-fluoro-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylate
CID 6980639
1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 12733930
1-ethyl-6-fluoro-7-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142486558
1-ethyl-6-fluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21289019

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-7-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-fluoro-7-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (CID 56931572) is 1-ethyl-6-fluoro-7-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-fluoro-7-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-fluoro-7-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4cccc5ccccc45)CC3)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-7-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is AMQFSJVGZQZFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O5S/c1-2-28-16-20(26(32)33)25(31)19-14-21(27)23(15-22(19)28)29-10-12-30(13-11-29)36(34,35)24-9-5-7-17-6-3-4-8-18(17)24/h3-9,14-16H,2,10-13H2,1H3,(H,32,33).
What are the key properties of 1-ethyl-6-fluoro-7-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
1-ethyl-6-fluoro-7-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 509.56 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-7-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 56931572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).