1-[[2-fluoro-4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid

C22H16FN3O4 — CID 24966347

IUPAC1-[[2-fluoro-4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCOc1ncc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C22H16FN3O4/c1-30-22-24-9-15(10-25-22)13-6-7-14(18(23)8-13)11-26-12-17(21(28)29)20(27)16-4-2-3-5-19(16)26/h2-10,12H,11H2,1H3,(H,28,29)
InChIKeyBKTZAXNBCCWOSW-UHFFFAOYSA-N
MW405.39 g/mol
LogP3.35
Rot. Bonds5

About 1-[[2-fluoro-4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid

1-[[2-fluoro-4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 24966347) has the molecular formula C22H16FN3O4 and a molecular weight of 405.39 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-fluoro-4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID24966347
Molecular FormulaC22H16FN3O4
Molecular Weight405.39 g/mol
Exact Mass405.11
IUPAC Name1-[[2-fluoro-4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCOc1ncc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C22H16FN3O4/c1-30-22-24-9-15(10-25-22)13-6-7-14(18(23)8-13)11-26-12-17(21(28)29)20(27)16-4-2-3-5-19(16)26/h2-10,12H,11H2,1H3,(H,28,29)
InChIKeyBKTZAXNBCCWOSW-UHFFFAOYSA-N
XLogP3.35
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[2-fluoro-4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid with MolForge

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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
1-Ethyl-6-fluoro-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 461335
6-Fluoro-1-methyl-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 463720
1-Cyclopropyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 464016
5-Fluoro-4-oxo-1-[(4-pyridin-3-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 24963516
8-Fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967789
8-Fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967791
8-(Difluoromethyl)-6-fluoro-1-methyl-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 462156
8-(Difluoromethyl)-1-ethyl-6-fluoro-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 462157
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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[[2-fluoro-4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (CID 24966347) is 1-[[2-fluoro-4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[2-fluoro-4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[[2-fluoro-4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is COc1ncc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4ccccc43)c(F)c2)cn1.
What is the InChIKey of 1-[[2-fluoro-4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is BKTZAXNBCCWOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O4/c1-30-22-24-9-15(10-25-22)13-6-7-14(18(23)8-13)11-26-12-17(21(28)29)20(27)16-4-2-3-5-19(16)26/h2-10,12H,11H2,1H3,(H,28,29).
What are the key properties of 1-[[2-fluoro-4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
1-[[2-fluoro-4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 405.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 24966347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).