1-[[5-(2-chloro-4-pyridinyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid

C21H13ClFN3O3 — CID 46225075

IUPAC1-[[5-(2-chloro-4-pyridinyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3ccnc(Cl)c3)cn2)c2c(F)cccc2c1=O
InChIInChI=1S/C21H13ClFN3O3/c22-18-8-12(6-7-24-18)13-4-5-14(25-9-13)10-26-11-16(21(28)29)20(27)15-2-1-3-17(23)19(15)26/h1-9,11H,10H2,(H,28,29)
InChIKeyLJCMHWDVZAUZJK-UHFFFAOYSA-N
MW409.80 g/mol
LogP4.00
Rot. Bonds4

About 1-[[5-(2-chloro-4-pyridinyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid

1-[[5-(2-chloro-4-pyridinyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 46225075) has the molecular formula C21H13ClFN3O3 and a molecular weight of 409.80 g/mol. Its IUPAC name is 1-[[5-(2-chloro-4-pyridinyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(2-chloro-4-pyridinyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID46225075
Molecular FormulaC21H13ClFN3O3
Molecular Weight409.80 g/mol
Exact Mass409.06
IUPAC Name1-[[5-(2-chloro-4-pyridinyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3ccnc(Cl)c3)cn2)c2c(F)cccc2c1=O
InChIInChI=1S/C21H13ClFN3O3/c22-18-8-12(6-7-24-18)13-4-5-14(25-9-13)10-26-11-16(21(28)29)20(27)15-2-1-3-17(23)19(15)26/h1-9,11H,10H2,(H,28,29)
InChIKeyLJCMHWDVZAUZJK-UHFFFAOYSA-N
XLogP4.00
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[[5-(2-chloro-4-pyridinyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

Rosoxacin
CID 287180
CP 67015
CID 127557
5-Fluoro-4-oxo-1-[(4-pyridin-3-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 24963516
8-Fluoro-1-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46190807
6-(3-Chloro-2-fluoro-benzyl)-1-((S)-1-hydroxymethyl-2-methyl-propyl)-4-oxo-1,4-dihydro-[1,7]naphthyridine-3-carboxylic acid
CID 53320788
1-[[5-(3-Aminophenyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 44251609
8-Fluoro-4-oxo-1-[(6-phenyl-3-pyridinyl)methyl]quinoline-3-carboxylic acid
CID 44477152
8-Fluoro-4-oxo-1-[(6-pyridin-3-yl-3-pyridinyl)methyl]quinoline-3-carboxylic acid
CID 44477153
8-Fluoro-1-[[6-(4-fluorophenyl)-3-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 44477154
5-Fluoro-4-oxo-1-(quinolin-2-ylmethyl)quinoline-3-carboxylic acid
CID 46187842
8-Fluoro-4-oxo-1-[(5-phenyl-2-pyridinyl)methyl]quinoline-3-carboxylic acid
CID 46224956
8-Fluoro-1-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46224982

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-chloro-4-pyridinyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[[5-(2-chloro-4-pyridinyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid (CID 46225075) is 1-[[5-(2-chloro-4-pyridinyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[5-(2-chloro-4-pyridinyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[[5-(2-chloro-4-pyridinyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccc(-c3ccnc(Cl)c3)cn2)c2c(F)cccc2c1=O.
What is the InChIKey of 1-[[5-(2-chloro-4-pyridinyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is LJCMHWDVZAUZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN3O3/c22-18-8-12(6-7-24-18)13-4-5-14(25-9-13)10-26-11-16(21(28)29)20(27)15-2-1-3-17(23)19(15)26/h1-9,11H,10H2,(H,28,29).
What are the key properties of 1-[[5-(2-chloro-4-pyridinyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
1-[[5-(2-chloro-4-pyridinyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 409.80 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-chloro-4-pyridinyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46225075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).