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

C21H16FN3O3 — CID 46232995

IUPAC5-fluoro-1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCc1cn(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)cccc43)cc2)cn1
InChIInChI=1S/C21H16FN3O3/c1-13-9-25(12-23-13)15-7-5-14(6-8-15)10-24-11-16(21(27)28)20(26)19-17(22)3-2-4-18(19)24/h2-9,11-12H,10H2,1H3,(H,27,28)
InChIKeyBSDGSNNJEWOOHP-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.38
Rot. Bonds4

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

5-fluoro-1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 46232995) has the molecular formula C21H16FN3O3 and a molecular weight of 377.38 g/mol. Its IUPAC name is 5-fluoro-1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID46232995
Molecular FormulaC21H16FN3O3
Molecular Weight377.38 g/mol
Exact Mass377.12
IUPAC Name5-fluoro-1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCc1cn(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)cccc43)cc2)cn1
InChIInChI=1S/C21H16FN3O3/c1-13-9-25(12-23-13)15-7-5-14(6-8-15)10-24-11-16(21(27)28)20(26)19-17(22)3-2-4-18(19)24/h2-9,11-12H,10H2,1H3,(H,27,28)
InChIKeyBSDGSNNJEWOOHP-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-fluoro-1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (CID 46232995) is 5-fluoro-1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-fluoro-1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is Cc1cn(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)cccc43)cc2)cn1.
What is the InChIKey of 5-fluoro-1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is BSDGSNNJEWOOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3/c1-13-9-25(12-23-13)15-7-5-14(6-8-15)10-24-11-16(21(27)28)20(26)19-17(22)3-2-4-18(19)24/h2-9,11-12H,10H2,1H3,(H,27,28).
What are the key properties of 5-fluoro-1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
5-fluoro-1-[[4-(4-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-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46232995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).