5-fluoro-4-oxo-1-[[4-(4-phenylimidazol-1-yl)phenyl]methyl]quinoline-3-carboxylic acid

C26H18FN3O3 — CID 46233031

IUPAC5-fluoro-4-oxo-1-[[4-(4-phenylimidazol-1-yl)phenyl]methyl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-n3cnc(-c4ccccc4)c3)cc2)c2cccc(F)c2c1=O
InChIInChI=1S/C26H18FN3O3/c27-21-7-4-8-23-24(21)25(31)20(26(32)33)14-29(23)13-17-9-11-19(12-10-17)30-15-22(28-16-30)18-5-2-1-3-6-18/h1-12,14-16H,13H2,(H,32,33)
InChIKeyGZTBTVOKHNCDLW-UHFFFAOYSA-N
MW439.45 g/mol
LogP4.74
Rot. Bonds5

About 5-fluoro-4-oxo-1-[[4-(4-phenylimidazol-1-yl)phenyl]methyl]quinoline-3-carboxylic acid

5-fluoro-4-oxo-1-[[4-(4-phenylimidazol-1-yl)phenyl]methyl]quinoline-3-carboxylic acid (PubChem CID 46233031) has the molecular formula C26H18FN3O3 and a molecular weight of 439.45 g/mol. Its IUPAC name is 5-fluoro-4-oxo-1-[[4-(4-phenylimidazol-1-yl)phenyl]methyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-4-oxo-1-[[4-(4-phenylimidazol-1-yl)phenyl]methyl]quinoline-3-carboxylic acid
PubChem CID46233031
Molecular FormulaC26H18FN3O3
Molecular Weight439.45 g/mol
Exact Mass439.13
IUPAC Name5-fluoro-4-oxo-1-[[4-(4-phenylimidazol-1-yl)phenyl]methyl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-n3cnc(-c4ccccc4)c3)cc2)c2cccc(F)c2c1=O
InChIInChI=1S/C26H18FN3O3/c27-21-7-4-8-23-24(21)25(31)20(26(32)33)14-29(23)13-17-9-11-19(12-10-17)30-15-22(28-16-30)18-5-2-1-3-6-18/h1-12,14-16H,13H2,(H,32,33)
InChIKeyGZTBTVOKHNCDLW-UHFFFAOYSA-N
XLogP4.74
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-Fluoro-1-methyl-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 459885
1-Ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 459886
5-Amino-1-cyclopropyl-6,8-difluoro-7-(3-imidazol-1-ylpropylamino)-4-oxoquinoline-3-carboxylic acid
CID 24753463
1-[[2-Fluoro-4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24966347
8-Fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967789
3-Quinolinecarboxylic acid, 1,4-dihydro-6,8-difluoro-1-ethyl-7-(1H-imidazoly-1-yl)-4-oxo-
CID 3022117
8-(Difluoromethyl)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 462171
8-(Difluoromethyl)-6-fluoro-1-methyl-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 489846
1-[[4-[2-(Dimethylamino)-4-pyridinyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46191012
1-[[5-[6-(Dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46225042
8-Fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 46225417
5-Fluoro-4-oxo-1-[(4-pyrrolo[3,2-b]pyridin-1-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 46232366

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-oxo-1-[[4-(4-phenylimidazol-1-yl)phenyl]methyl]quinoline-3-carboxylic acid?
The IUPAC name of 5-fluoro-4-oxo-1-[[4-(4-phenylimidazol-1-yl)phenyl]methyl]quinoline-3-carboxylic acid (CID 46233031) is 5-fluoro-4-oxo-1-[[4-(4-phenylimidazol-1-yl)phenyl]methyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-4-oxo-1-[[4-(4-phenylimidazol-1-yl)phenyl]methyl]quinoline-3-carboxylic acid?
The canonical SMILES for 5-fluoro-4-oxo-1-[[4-(4-phenylimidazol-1-yl)phenyl]methyl]quinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccc(-n3cnc(-c4ccccc4)c3)cc2)c2cccc(F)c2c1=O.
What is the InChIKey of 5-fluoro-4-oxo-1-[[4-(4-phenylimidazol-1-yl)phenyl]methyl]quinoline-3-carboxylic acid?
The InChIKey is GZTBTVOKHNCDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O3/c27-21-7-4-8-23-24(21)25(31)20(26(32)33)14-29(23)13-17-9-11-19(12-10-17)30-15-22(28-16-30)18-5-2-1-3-6-18/h1-12,14-16H,13H2,(H,32,33).
What are the key properties of 5-fluoro-4-oxo-1-[[4-(4-phenylimidazol-1-yl)phenyl]methyl]quinoline-3-carboxylic acid?
5-fluoro-4-oxo-1-[[4-(4-phenylimidazol-1-yl)phenyl]methyl]quinoline-3-carboxylic acid has a molecular weight of 439.45 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-oxo-1-[[4-(4-phenylimidazol-1-yl)phenyl]methyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 46233031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).