1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

C17H18FN3O5 — CID 139222533

IUPAC1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC(=O)O)CC1
InChIInChI=1S/C17H18FN3O5/c1-19-2-4-20(5-3-19)14-7-13-10(6-12(14)18)16(24)11(17(25)26)8-21(13)9-15(22)23/h6-8H,2-5,9H2,1H3,(H,22,23)(H,25,26)
InChIKeyIHCZTIMTZNOWDT-UHFFFAOYSA-N
MW363.35 g/mol
LogP0.68
Rot. Bonds4

About 1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 139222533) has the molecular formula C17H18FN3O5 and a molecular weight of 363.35 g/mol. Its IUPAC name is 1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID139222533
Molecular FormulaC17H18FN3O5
Molecular Weight363.35 g/mol
Exact Mass363.12
IUPAC Name1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC(=O)O)CC1
InChIInChI=1S/C17H18FN3O5/c1-19-2-4-20(5-3-19)14-7-13-10(6-12(14)18)16(24)11(17(25)26)8-21(13)9-15(22)23/h6-8H,2-5,9H2,1H3,(H,22,23)(H,25,26)
InChIKeyIHCZTIMTZNOWDT-UHFFFAOYSA-N
XLogP0.68
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
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
6-fluoro-7-(4-hydroxypiperazin-1-yl)-4-oxo-1-propylquinoline-3-carboxylic acid
CID 70438217
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 12733930
6-fluoro-1-(methylamino)-7-(4-methyl-1,4-diazepan-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 45259291
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
6-fluoro-1-[(1R)-1-methoxypropyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 124926871
1-ethyl-6-fluoro-7-[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 11487043
7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14795805
potassium;1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylic acid;hydride
CID 173371449

Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (CID 139222533) is 1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC(=O)O)CC1.
What is the InChIKey of 1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is IHCZTIMTZNOWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O5/c1-19-2-4-20(5-3-19)14-7-13-10(6-12(14)18)16(24)11(17(25)26)8-21(13)9-15(22)23/h6-8H,2-5,9H2,1H3,(H,22,23)(H,25,26).
What are the key properties of 1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 363.35 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 139222533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).