6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid

C21H20ClFN2O5 — CID 70992591

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(CCO)c2nc(CCCO)c(Cc3cccc(Cl)c3F)cc2c1=O
InChIInChI=1S/C21H20ClFN2O5/c22-16-4-1-3-12(18(16)23)9-13-10-14-19(28)15(21(29)30)11-25(6-8-27)20(14)24-17(13)5-2-7-26/h1,3-4,10-11,26-27H,2,5-9H2,(H,29,30)
InChIKeyLATFQAOZPMYOMD-UHFFFAOYSA-N
MW434.85 g/mol
LogP2.40
Rot. Bonds8

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 70992591) has the molecular formula C21H20ClFN2O5 and a molecular weight of 434.85 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID70992591
Molecular FormulaC21H20ClFN2O5
Molecular Weight434.85 g/mol
Exact Mass434.10
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(CCO)c2nc(CCCO)c(Cc3cccc(Cl)c3F)cc2c1=O
InChIInChI=1S/C21H20ClFN2O5/c22-16-4-1-3-12(18(16)23)9-13-10-14-19(28)15(21(29)30)11-25(6-8-27)20(14)24-17(13)5-2-7-26/h1,3-4,10-11,26-27H,2,5-9H2,(H,29,30)
InChIKeyLATFQAOZPMYOMD-UHFFFAOYSA-N
XLogP2.40
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.85
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 70992591) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid is O=C(O)c1cn(CCO)c2nc(CCCO)c(Cc3cccc(Cl)c3F)cc2c1=O.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is LATFQAOZPMYOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O5/c22-16-4-1-3-12(18(16)23)9-13-10-14-19(28)15(21(29)30)11-25(6-8-27)20(14)24-17(13)5-2-7-26/h1,3-4,10-11,26-27H,2,5-9H2,(H,29,30).
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 434.85 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 70992591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).