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

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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).