1-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid

C23H19FN4O3 — CID 46225042

IUPAC1-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCN(C)c1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)nc2)cn1
InChIInChI=1S/C23H19FN4O3/c1-27(2)20-9-7-15(11-26-20)14-6-8-16(25-10-14)12-28-13-18(23(30)31)22(29)17-4-3-5-19(24)21(17)28/h3-11,13H,12H2,1-2H3,(H,30,31)
InChIKeyHALQBPQYFLUPAA-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.41
Rot. Bonds5

About 1-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid

1-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 46225042) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is 1-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID46225042
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Name1-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCN(C)c1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)nc2)cn1
InChIInChI=1S/C23H19FN4O3/c1-27(2)20-9-7-15(11-26-20)14-6-8-16(25-10-14)12-28-13-18(23(30)31)22(29)17-4-3-5-19(24)21(17)28/h3-11,13H,12H2,1-2H3,(H,30,31)
InChIKeyHALQBPQYFLUPAA-UHFFFAOYSA-N
XLogP3.41
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid (CID 46225042) is 1-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid is CN(C)c1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)nc2)cn1.
What is the InChIKey of 1-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is HALQBPQYFLUPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3/c1-27(2)20-9-7-15(11-26-20)14-6-8-16(25-10-14)12-28-13-18(23(30)31)22(29)17-4-3-5-19(24)21(17)28/h3-11,13H,12H2,1-2H3,(H,30,31).
What are the key properties of 1-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
1-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 418.43 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46225042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).