1-ethyl-6-fluoro-7-[4-methyl-3-(1H-pyrrol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C21H23FN4O3 — CID 14839385

IUPAC1-ethyl-6-fluoro-7-[4-methyl-3-(1H-pyrrol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)C(c4cc[nH]c4)C3)cc21
InChIInChI=1S/C21H23FN4O3/c1-3-25-11-15(21(28)29)20(27)14-8-16(22)18(9-17(14)25)26-7-6-24(2)19(12-26)13-4-5-23-10-13/h4-5,8-11,19,23H,3,6-7,12H2,1-2H3,(H,28,29)
InChIKeyHUHSSAGBPFTXNO-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.68
Rot. Bonds4

About 1-ethyl-6-fluoro-7-[4-methyl-3-(1H-pyrrol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6-fluoro-7-[4-methyl-3-(1H-pyrrol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 14839385) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-[4-methyl-3-(1H-pyrrol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-fluoro-7-[4-methyl-3-(1H-pyrrol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID14839385
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name1-ethyl-6-fluoro-7-[4-methyl-3-(1H-pyrrol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)C(c4cc[nH]c4)C3)cc21
InChIInChI=1S/C21H23FN4O3/c1-3-25-11-15(21(28)29)20(27)14-8-16(22)18(9-17(14)25)26-7-6-24(2)19(12-26)13-4-5-23-10-13/h4-5,8-11,19,23H,3,6-7,12H2,1-2H3,(H,28,29)
InChIKeyHUHSSAGBPFTXNO-UHFFFAOYSA-N
XLogP2.68
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-ethyl-6-fluoro-7-[4-methyl-3-(1H-pyrrol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-ethyl-6-fluoro-7-[4-methyl-3-(1-methylpyrazol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 23042971
1-ethyl-6-fluoro-7-[4-methyl-3-(3-methyl-1-benzothiophen-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14839364
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-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21289019
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
7-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 9291696
1-ethyl-6-fluoro-7-[3-(furan-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14839394
7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14795805
1-ethyl-6-fluoro-7-(4-naphthalen-1-ylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142486682
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydron;methanesulfonate
CID 24883450

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-7-[4-methyl-3-(1H-pyrrol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-fluoro-7-[4-methyl-3-(1H-pyrrol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 14839385) is 1-ethyl-6-fluoro-7-[4-methyl-3-(1H-pyrrol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-fluoro-7-[4-methyl-3-(1H-pyrrol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-fluoro-7-[4-methyl-3-(1H-pyrrol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)C(c4cc[nH]c4)C3)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-7-[4-methyl-3-(1H-pyrrol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is HUHSSAGBPFTXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-3-25-11-15(21(28)29)20(27)14-8-16(22)18(9-17(14)25)26-7-6-24(2)19(12-26)13-4-5-23-10-13/h4-5,8-11,19,23H,3,6-7,12H2,1-2H3,(H,28,29).
What are the key properties of 1-ethyl-6-fluoro-7-[4-methyl-3-(1H-pyrrol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-ethyl-6-fluoro-7-[4-methyl-3-(1H-pyrrol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 398.44 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-7-[4-methyl-3-(1H-pyrrol-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 14839385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).