5-fluoro-1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid

C21H16FN3O3 — CID 46233030

IUPAC5-fluoro-1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCc1nccn1-c1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)cccc32)cc1
InChIInChI=1S/C21H16FN3O3/c1-13-23-9-10-25(13)15-7-5-14(6-8-15)11-24-12-16(21(27)28)20(26)19-17(22)3-2-4-18(19)24/h2-10,12H,11H2,1H3,(H,27,28)
InChIKeyYUFBPDKWICPGGJ-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.38
Rot. Bonds4

About 5-fluoro-1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid

5-fluoro-1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 46233030) has the molecular formula C21H16FN3O3 and a molecular weight of 377.38 g/mol. Its IUPAC name is 5-fluoro-1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID46233030
Molecular FormulaC21H16FN3O3
Molecular Weight377.38 g/mol
Exact Mass377.12
IUPAC Name5-fluoro-1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCc1nccn1-c1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)cccc32)cc1
InChIInChI=1S/C21H16FN3O3/c1-13-23-9-10-25(13)15-7-5-14(6-8-15)11-24-12-16(21(27)28)20(26)19-17(22)3-2-4-18(19)24/h2-10,12H,11H2,1H3,(H,27,28)
InChIKeyYUFBPDKWICPGGJ-UHFFFAOYSA-N
XLogP3.38
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-fluoro-1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (CID 46233030) is 5-fluoro-1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-fluoro-1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is Cc1nccn1-c1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)cccc32)cc1.
What is the InChIKey of 5-fluoro-1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is YUFBPDKWICPGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3/c1-13-23-9-10-25(13)15-7-5-14(6-8-15)11-24-12-16(21(27)28)20(26)19-17(22)3-2-4-18(19)24/h2-10,12H,11H2,1H3,(H,27,28).
What are the key properties of 5-fluoro-1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
5-fluoro-1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 377.38 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46233030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).