5,8-difluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid

C23H15F3N2O4 — CID 24965996

IUPAC5,8-difluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCOc1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)ccc(F)c43)c(F)c2)cn1
InChIInChI=1S/C23H15F3N2O4/c1-32-19-7-4-13(9-27-19)12-2-3-14(18(26)8-12)10-28-11-15(23(30)31)22(29)20-16(24)5-6-17(25)21(20)28/h2-9,11H,10H2,1H3,(H,30,31)
InChIKeyNRBHQNMUAAHJLE-UHFFFAOYSA-N
MW440.38 g/mol
LogP4.24
Rot. Bonds5

About 5,8-difluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid

5,8-difluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 24965996) has the molecular formula C23H15F3N2O4 and a molecular weight of 440.38 g/mol. Its IUPAC name is 5,8-difluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5,8-difluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID24965996
Molecular FormulaC23H15F3N2O4
Molecular Weight440.38 g/mol
Exact Mass440.10
IUPAC Name5,8-difluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCOc1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)ccc(F)c43)c(F)c2)cn1
InChIInChI=1S/C23H15F3N2O4/c1-32-19-7-4-13(9-27-19)12-2-3-14(18(26)8-12)10-28-11-15(23(30)31)22(29)20-16(24)5-6-17(25)21(20)28/h2-9,11H,10H2,1H3,(H,30,31)
InChIKeyNRBHQNMUAAHJLE-UHFFFAOYSA-N
XLogP4.24
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5,8-difluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (CID 24965996) is 5,8-difluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5,8-difluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5,8-difluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is COc1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)ccc(F)c43)c(F)c2)cn1.
What is the InChIKey of 5,8-difluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is NRBHQNMUAAHJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N2O4/c1-32-19-7-4-13(9-27-19)12-2-3-14(18(26)8-12)10-28-11-15(23(30)31)22(29)20-16(24)5-6-17(25)21(20)28/h2-9,11H,10H2,1H3,(H,30,31).
What are the key properties of 5,8-difluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
5,8-difluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 440.38 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 24965996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).