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

C24H16FN3O3 — CID 46233061

IUPAC1-[[4-(benzimidazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-n3cnc4ccccc43)cc2)c2cccc(F)c2c1=O
InChIInChI=1S/C24H16FN3O3/c25-18-4-3-7-21-22(18)23(29)17(24(30)31)13-27(21)12-15-8-10-16(11-9-15)28-14-26-19-5-1-2-6-20(19)28/h1-11,13-14H,12H2,(H,30,31)
InChIKeyKPANDRXFOCYOMT-UHFFFAOYSA-N
MW413.41 g/mol
LogP4.23
Rot. Bonds4

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

1-[[4-(benzimidazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 46233061) has the molecular formula C24H16FN3O3 and a molecular weight of 413.41 g/mol. Its IUPAC name is 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(benzimidazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID46233061
Molecular FormulaC24H16FN3O3
Molecular Weight413.41 g/mol
Exact Mass413.12
IUPAC Name1-[[4-(benzimidazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-n3cnc4ccccc43)cc2)c2cccc(F)c2c1=O
InChIInChI=1S/C24H16FN3O3/c25-18-4-3-7-21-22(18)23(29)17(24(30)31)13-27(21)12-15-8-10-16(11-9-15)28-14-26-19-5-1-2-6-20(19)28/h1-11,13-14H,12H2,(H,30,31)
InChIKeyKPANDRXFOCYOMT-UHFFFAOYSA-N
XLogP4.23
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-5-fluoro-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

Related Compounds

CID 703493
CID 703493
CID 5328468
CID 5328468
CID 3022117
CID 3022117
CID 29559943
CID 29559943
CID 4962189
CID 4962189
CID 5328477
CID 5328477
CID 46232366
CID 46232366
CID 46232994
CID 46232994
CID 46232995
CID 46232995
CID 46233030
CID 46233030
CID 46233031
CID 46233031
CID 46233032
CID 46233032

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid (CID 46233061) is 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccc(-n3cnc4ccccc43)cc2)c2cccc(F)c2c1=O.
What is the InChIKey of 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is KPANDRXFOCYOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O3/c25-18-4-3-7-21-22(18)23(29)17(24(30)31)13-27(21)12-15-8-10-16(11-9-15)28-14-26-19-5-1-2-6-20(19)28/h1-11,13-14H,12H2,(H,30,31).
What are the key properties of 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid?
1-[[4-(benzimidazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 413.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46233061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).