8-fluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid

C23H16F2N2O4 — CID 24967793

IUPAC8-fluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCOc1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)c(F)c2)cn1
InChIInChI=1S/C23H16F2N2O4/c1-31-20-8-7-14(10-26-20)13-5-6-15(19(25)9-13)11-27-12-17(23(29)30)22(28)16-3-2-4-18(24)21(16)27/h2-10,12H,11H2,1H3,(H,29,30)
InChIKeyALWDRCJFWFMMPB-UHFFFAOYSA-N
MW422.39 g/mol
LogP4.10
Rot. Bonds5

About 8-fluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid

8-fluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 24967793) has the molecular formula C23H16F2N2O4 and a molecular weight of 422.39 g/mol. Its IUPAC name is 8-fluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID24967793
Molecular FormulaC23H16F2N2O4
Molecular Weight422.39 g/mol
Exact Mass422.11
IUPAC Name8-fluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCOc1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)c(F)c2)cn1
InChIInChI=1S/C23H16F2N2O4/c1-31-20-8-7-14(10-26-20)13-5-6-15(19(25)9-13)11-27-12-17(23(29)30)22(28)16-3-2-4-18(24)21(16)27/h2-10,12H,11H2,1H3,(H,29,30)
InChIKeyALWDRCJFWFMMPB-UHFFFAOYSA-N
XLogP4.10
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 8-fluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (CID 24967793) is 8-fluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-fluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 8-fluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is COc1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)c(F)c2)cn1.
What is the InChIKey of 8-fluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ALWDRCJFWFMMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2O4/c1-31-20-8-7-14(10-26-20)13-5-6-15(19(25)9-13)11-27-12-17(23(29)30)22(28)16-3-2-4-18(24)21(16)27/h2-10,12H,11H2,1H3,(H,29,30).
What are the key properties of 8-fluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
8-fluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 422.39 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 24967793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).