1-(3-chloro-4-hydroxyphenyl)-6-fluoro-4-oxo-7-[2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid

C26H21ClFN3O5 — CID 156848092

IUPAC1-(3-chloro-4-hydroxyphenyl)-6-fluoro-4-oxo-7-[2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(O)c(Cl)c2)c2cc(N3CCCC3COc3ccccn3)c(F)cc2c1=O
InChIInChI=1S/C26H21ClFN3O5/c27-19-10-15(6-7-23(19)32)31-13-18(26(34)35)25(33)17-11-20(28)22(12-21(17)31)30-9-3-4-16(30)14-36-24-5-1-2-8-29-24/h1-2,5-8,10-13,16,32H,3-4,9,14H2,(H,34,35)
InChIKeyJKRJJRLMTSKWHM-UHFFFAOYSA-N
MW509.92 g/mol
LogP4.63
Rot. Bonds6

About 1-(3-chloro-4-hydroxyphenyl)-6-fluoro-4-oxo-7-[2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid

1-(3-chloro-4-hydroxyphenyl)-6-fluoro-4-oxo-7-[2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid (PubChem CID 156848092) has the molecular formula C26H21ClFN3O5 and a molecular weight of 509.92 g/mol. Its IUPAC name is 1-(3-chloro-4-hydroxyphenyl)-6-fluoro-4-oxo-7-[2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-hydroxyphenyl)-6-fluoro-4-oxo-7-[2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
PubChem CID156848092
Molecular FormulaC26H21ClFN3O5
Molecular Weight509.92 g/mol
Exact Mass509.12
IUPAC Name1-(3-chloro-4-hydroxyphenyl)-6-fluoro-4-oxo-7-[2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(O)c(Cl)c2)c2cc(N3CCCC3COc3ccccn3)c(F)cc2c1=O
InChIInChI=1S/C26H21ClFN3O5/c27-19-10-15(6-7-23(19)32)31-13-18(26(34)35)25(33)17-11-20(28)22(12-21(17)31)30-9-3-4-16(30)14-36-24-5-1-2-8-29-24/h1-2,5-8,10-13,16,32H,3-4,9,14H2,(H,34,35)
InChIKeyJKRJJRLMTSKWHM-UHFFFAOYSA-N
XLogP4.63
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.92
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-fluoro-4-oxo-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 156848242
1-cyclobutyl-6-fluoro-4-oxo-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 156848618
6-fluoro-1-(3-hydroxycyclobutyl)-4-oxo-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 156848512
7-[(2R)-2-[[(3-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 167527168
1-[6-(azetidin-1-yl)-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 156848011
6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
CID 156848812
6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
CID 156848764
6-fluoro-1-(4-hydroxyphenyl)-7-[(2R)-2-[(5-methyl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 156847942
6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1,5-dimethylpyrazol-4-yl)-4-oxoquinoline-3-carboxylic acid
CID 156848044
6-fluoro-7-[(2R)-2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxo-1-pyrazin-2-ylquinoline-3-carboxylic acid
CID 156848048
6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(1H-imidazol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 156847965
7-[(2R)-2-[[3-(2-aminoethoxy)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1-(6-bromo-3-pyridinyl)-6-chloro-4-oxoquinoline-3-carboxylic acid
CID 156848707

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-hydroxyphenyl)-6-fluoro-4-oxo-7-[2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-hydroxyphenyl)-6-fluoro-4-oxo-7-[2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid (CID 156848092) is 1-(3-chloro-4-hydroxyphenyl)-6-fluoro-4-oxo-7-[2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-hydroxyphenyl)-6-fluoro-4-oxo-7-[2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-hydroxyphenyl)-6-fluoro-4-oxo-7-[2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(O)c(Cl)c2)c2cc(N3CCCC3COc3ccccn3)c(F)cc2c1=O.
What is the InChIKey of 1-(3-chloro-4-hydroxyphenyl)-6-fluoro-4-oxo-7-[2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid?
The InChIKey is JKRJJRLMTSKWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O5/c27-19-10-15(6-7-23(19)32)31-13-18(26(34)35)25(33)17-11-20(28)22(12-21(17)31)30-9-3-4-16(30)14-36-24-5-1-2-8-29-24/h1-2,5-8,10-13,16,32H,3-4,9,14H2,(H,34,35).
What are the key properties of 1-(3-chloro-4-hydroxyphenyl)-6-fluoro-4-oxo-7-[2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid?
1-(3-chloro-4-hydroxyphenyl)-6-fluoro-4-oxo-7-[2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 509.92 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-hydroxyphenyl)-6-fluoro-4-oxo-7-[2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 156848092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).