6-fluoro-1-(hydroxymethyl)-4-oxo-7-[4-(3-phenylpropanoyl)piperazin-1-yl]quinoline-3-carboxylic acid

C24H24FN3O5 — CID 75204068

IUPAC6-fluoro-1-(hydroxymethyl)-4-oxo-7-[4-(3-phenylpropanoyl)piperazin-1-yl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(CO)c2cc(N3CCN(C(=O)CCc4ccccc4)CC3)c(F)cc2c1=O
InChIInChI=1S/C24H24FN3O5/c25-19-12-17-20(28(15-29)14-18(23(17)31)24(32)33)13-21(19)26-8-10-27(11-9-26)22(30)7-6-16-4-2-1-3-5-16/h1-5,12-14,29H,6-11,15H2,(H,32,33)
InChIKeyJGQLIAICIOIMMM-UHFFFAOYSA-N
MW453.47 g/mol
LogP2.07
Rot. Bonds6

About 6-fluoro-1-(hydroxymethyl)-4-oxo-7-[4-(3-phenylpropanoyl)piperazin-1-yl]quinoline-3-carboxylic acid

6-fluoro-1-(hydroxymethyl)-4-oxo-7-[4-(3-phenylpropanoyl)piperazin-1-yl]quinoline-3-carboxylic acid (PubChem CID 75204068) has the molecular formula C24H24FN3O5 and a molecular weight of 453.47 g/mol. Its IUPAC name is 6-fluoro-1-(hydroxymethyl)-4-oxo-7-[4-(3-phenylpropanoyl)piperazin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-(hydroxymethyl)-4-oxo-7-[4-(3-phenylpropanoyl)piperazin-1-yl]quinoline-3-carboxylic acid
PubChem CID75204068
Molecular FormulaC24H24FN3O5
Molecular Weight453.47 g/mol
Exact Mass453.17
IUPAC Name6-fluoro-1-(hydroxymethyl)-4-oxo-7-[4-(3-phenylpropanoyl)piperazin-1-yl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(CO)c2cc(N3CCN(C(=O)CCc4ccccc4)CC3)c(F)cc2c1=O
InChIInChI=1S/C24H24FN3O5/c25-19-12-17-20(28(15-29)14-18(23(17)31)24(32)33)13-21(19)26-8-10-27(11-9-26)22(30)7-6-16-4-2-1-3-5-16/h1-5,12-14,29H,6-11,15H2,(H,32,33)
InChIKeyJGQLIAICIOIMMM-UHFFFAOYSA-N
XLogP2.07
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-6-fluoro-7-(4-hexanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 4523002
1-ethyl-6-fluoro-7-[4-(3-nitropropanoyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 56662645
1-ethyl-6-fluoro-7-[4-(2-nitrooxyacetyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 138393228
6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 94674833
1-ethyl-6-fluoro-7-(4-naphthalen-1-ylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142486682
7-[4-[18-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-18-oxooctadecanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 56933504
7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 72544157
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 139222533
7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14795805
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-fluoro-7-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142486558

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(hydroxymethyl)-4-oxo-7-[4-(3-phenylpropanoyl)piperazin-1-yl]quinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-1-(hydroxymethyl)-4-oxo-7-[4-(3-phenylpropanoyl)piperazin-1-yl]quinoline-3-carboxylic acid (CID 75204068) is 6-fluoro-1-(hydroxymethyl)-4-oxo-7-[4-(3-phenylpropanoyl)piperazin-1-yl]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-(hydroxymethyl)-4-oxo-7-[4-(3-phenylpropanoyl)piperazin-1-yl]quinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1-(hydroxymethyl)-4-oxo-7-[4-(3-phenylpropanoyl)piperazin-1-yl]quinoline-3-carboxylic acid is O=C(O)c1cn(CO)c2cc(N3CCN(C(=O)CCc4ccccc4)CC3)c(F)cc2c1=O.
What is the InChIKey of 6-fluoro-1-(hydroxymethyl)-4-oxo-7-[4-(3-phenylpropanoyl)piperazin-1-yl]quinoline-3-carboxylic acid?
The InChIKey is JGQLIAICIOIMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O5/c25-19-12-17-20(28(15-29)14-18(23(17)31)24(32)33)13-21(19)26-8-10-27(11-9-26)22(30)7-6-16-4-2-1-3-5-16/h1-5,12-14,29H,6-11,15H2,(H,32,33).
What are the key properties of 6-fluoro-1-(hydroxymethyl)-4-oxo-7-[4-(3-phenylpropanoyl)piperazin-1-yl]quinoline-3-carboxylic acid?
6-fluoro-1-(hydroxymethyl)-4-oxo-7-[4-(3-phenylpropanoyl)piperazin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 453.47 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(hydroxymethyl)-4-oxo-7-[4-(3-phenylpropanoyl)piperazin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 75204068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).