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

C24H20FN3O3 — CID 46191012

IUPAC1-[[4-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCN(C)c1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)cc2)ccn1
InChIInChI=1S/C24H20FN3O3/c1-27(2)21-12-17(10-11-26-21)16-8-6-15(7-9-16)13-28-14-19(24(30)31)23(29)18-4-3-5-20(25)22(18)28/h3-12,14H,13H2,1-2H3,(H,30,31)
InChIKeyCBQBKGVMVVWUIQ-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.02
Rot. Bonds5

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

1-[[4-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 46191012) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is 1-[[4-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID46191012
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Name1-[[4-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCN(C)c1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)cc2)ccn1
InChIInChI=1S/C24H20FN3O3/c1-27(2)21-12-17(10-11-26-21)16-8-6-15(7-9-16)13-28-14-19(24(30)31)23(29)18-4-3-5-20(25)22(18)28/h3-12,14H,13H2,1-2H3,(H,30,31)
InChIKeyCBQBKGVMVVWUIQ-UHFFFAOYSA-N
XLogP4.02
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[[4-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid (CID 46191012) is 1-[[4-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[[4-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid is CN(C)c1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)cc2)ccn1.
What is the InChIKey of 1-[[4-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is CBQBKGVMVVWUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3/c1-27(2)21-12-17(10-11-26-21)16-8-6-15(7-9-16)13-28-14-19(24(30)31)23(29)18-4-3-5-20(25)22(18)28/h3-12,14H,13H2,1-2H3,(H,30,31).
What are the key properties of 1-[[4-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
1-[[4-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 417.44 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46191012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).