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

C25H21FN2O3 — CID 46225380

IUPAC1-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCN(C)c1cccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)cc2)c1
InChIInChI=1S/C25H21FN2O3/c1-27(2)19-6-3-5-18(13-19)17-11-9-16(10-12-17)14-28-15-21(25(30)31)24(29)20-7-4-8-22(26)23(20)28/h3-13,15H,14H2,1-2H3,(H,30,31)
InChIKeyJGQLHJSPLCSGBF-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.62
Rot. Bonds5

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

1-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 46225380) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is 1-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID46225380
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Name1-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCN(C)c1cccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)cc2)c1
InChIInChI=1S/C25H21FN2O3/c1-27(2)19-6-3-5-18(13-19)17-11-9-16(10-12-17)14-28-15-21(25(30)31)24(29)20-7-4-8-22(26)23(20)28/h3-13,15H,14H2,1-2H3,(H,30,31)
InChIKeyJGQLHJSPLCSGBF-UHFFFAOYSA-N
XLogP4.62
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid (CID 46225380) is 1-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid is CN(C)c1cccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)cc2)c1.
What is the InChIKey of 1-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is JGQLHJSPLCSGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3/c1-27(2)19-6-3-5-18(13-19)17-11-9-16(10-12-17)14-28-15-21(25(30)31)24(29)20-7-4-8-22(26)23(20)28/h3-13,15H,14H2,1-2H3,(H,30,31).
What are the key properties of 1-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
1-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 416.45 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46225380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).