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

C23H17FN2O4 — CID 46224983

IUPAC8-fluoro-1-[[5-(3-methoxyphenyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)nc2)c1
InChIInChI=1S/C23H17FN2O4/c1-30-17-5-2-4-14(10-17)15-8-9-16(25-11-15)12-26-13-19(23(28)29)22(27)18-6-3-7-20(24)21(18)26/h2-11,13H,12H2,1H3,(H,28,29)
InChIKeyZWNCITRAMJFPMV-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.96
Rot. Bonds5

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

8-fluoro-1-[[5-(3-methoxyphenyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 46224983) has the molecular formula C23H17FN2O4 and a molecular weight of 404.40 g/mol. Its IUPAC name is 8-fluoro-1-[[5-(3-methoxyphenyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-1-[[5-(3-methoxyphenyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID46224983
Molecular FormulaC23H17FN2O4
Molecular Weight404.40 g/mol
Exact Mass404.12
IUPAC Name8-fluoro-1-[[5-(3-methoxyphenyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)nc2)c1
InChIInChI=1S/C23H17FN2O4/c1-30-17-5-2-4-14(10-17)15-8-9-16(25-11-15)12-26-13-19(23(28)29)22(27)18-6-3-7-20(24)21(18)26/h2-11,13H,12H2,1H3,(H,28,29)
InChIKeyZWNCITRAMJFPMV-UHFFFAOYSA-N
XLogP3.96
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-[[5-(3-methoxyphenyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 8-fluoro-1-[[5-(3-methoxyphenyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid (CID 46224983) is 8-fluoro-1-[[5-(3-methoxyphenyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-fluoro-1-[[5-(3-methoxyphenyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 8-fluoro-1-[[5-(3-methoxyphenyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid is COc1cccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)nc2)c1.
What is the InChIKey of 8-fluoro-1-[[5-(3-methoxyphenyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ZWNCITRAMJFPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O4/c1-30-17-5-2-4-14(10-17)15-8-9-16(25-11-15)12-26-13-19(23(28)29)22(27)18-6-3-7-20(24)21(18)26/h2-11,13H,12H2,1H3,(H,28,29).
What are the key properties of 8-fluoro-1-[[5-(3-methoxyphenyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid?
8-fluoro-1-[[5-(3-methoxyphenyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 404.40 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-[[5-(3-methoxyphenyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46224983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).