6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid

C21H18F2N2O3 — CID 94674833

IUPAC6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2F)c2cc(N3CCCC3)c(F)cc2c1=O
InChIInChI=1S/C21H18F2N2O3/c22-16-6-2-1-5-13(16)11-25-12-15(21(27)28)20(26)14-9-17(23)19(10-18(14)25)24-7-3-4-8-24/h1-2,5-6,9-10,12H,3-4,7-8,11H2,(H,27,28)
InChIKeyXLKACTIIKITLCS-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.63
Rot. Bonds4

About 6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid

6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid (PubChem CID 94674833) has the molecular formula C21H18F2N2O3 and a molecular weight of 384.38 g/mol. Its IUPAC name is 6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
PubChem CID94674833
Molecular FormulaC21H18F2N2O3
Molecular Weight384.38 g/mol
Exact Mass384.13
IUPAC Name6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2F)c2cc(N3CCCC3)c(F)cc2c1=O
InChIInChI=1S/C21H18F2N2O3/c22-16-6-2-1-5-13(16)11-25-12-15(21(27)28)20(26)14-9-17(23)19(10-18(14)25)24-7-3-4-8-24/h1-2,5-6,9-10,12H,3-4,7-8,11H2,(H,27,28)
InChIKeyXLKACTIIKITLCS-UHFFFAOYSA-N
XLogP3.63
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid with MolForge

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Related Compounds

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-naphthalen-1-ylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142486682
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
1-ethyl-6-fluoro-4-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid;hydrochloride
CID 137353046
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
6-fluoro-1-(hydroxymethyl)-4-oxo-7-[4-(3-phenylpropanoyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 75204068
6-fluoro-7-(4-hydroxypiperazin-1-yl)-4-oxo-1-propylquinoline-3-carboxylic acid
CID 70438217
1-ethyl-6-fluoro-4-oxo-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline-3-carboxylic acid
CID 15097881
potassium;1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylic acid;hydride
CID 173371449
7-[3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid
CID 146433459

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid (CID 94674833) is 6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccccc2F)c2cc(N3CCCC3)c(F)cc2c1=O.
What is the InChIKey of 6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid?
The InChIKey is XLKACTIIKITLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3/c22-16-6-2-1-5-13(16)11-25-12-15(21(27)28)20(26)14-9-17(23)19(10-18(14)25)24-7-3-4-8-24/h1-2,5-6,9-10,12H,3-4,7-8,11H2,(H,27,28).
What are the key properties of 6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid?
6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid has a molecular weight of 384.38 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 94674833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).