1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid

C23H21F4N3O3 — CID 14774110

IUPAC1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCc1c(F)c(N2CC(C)NC(C)C2)c(F)c2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F
InChIInChI=1S/C23H21F4N3O3/c1-10-7-29(8-11(2)28-10)21-18(26)12(3)17-20(19(21)27)30(9-14(22(17)31)23(32)33)16-5-4-13(24)6-15(16)25/h4-6,9-11,28H,7-8H2,1-3H3,(H,32,33)
InChIKeyRIVKDLQRDFQVIR-UHFFFAOYSA-N
MW463.43 g/mol
LogP3.74
Rot. Bonds3

About 1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid

1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 14774110) has the molecular formula C23H21F4N3O3 and a molecular weight of 463.43 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
PubChem CID14774110
Molecular FormulaC23H21F4N3O3
Molecular Weight463.43 g/mol
Exact Mass463.15
IUPAC Name1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCc1c(F)c(N2CC(C)NC(C)C2)c(F)c2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F
InChIInChI=1S/C23H21F4N3O3/c1-10-7-29(8-11(2)28-10)21-18(26)12(3)17-20(19(21)27)30(9-14(22(17)31)23(32)33)16-5-4-13(24)6-15(16)25/h4-6,9-11,28H,7-8H2,1-3H3,(H,32,33)
InChIKeyRIVKDLQRDFQVIR-UHFFFAOYSA-N
XLogP3.74
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 23364549
1-(2,4-difluorophenyl)-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 19046050
1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-(5-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-4-oxoquinoline-3-carboxylic acid
CID 19024491
1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 10000645
7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 14896583
ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate
CID 15070037
1-(2,4-difluorophenyl)-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 19374421
5-amino-1-cyclopropyl-7-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 1398733
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(18F)fluoro-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11618070
5-chloro-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14664183
8-chloro-1-(2,4-difluorophenyl)-6-fluoro-7-[3-[methyl-(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10007283
1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 69019901

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid (CID 14774110) is 1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid is Cc1c(F)c(N2CC(C)NC(C)C2)c(F)c2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is RIVKDLQRDFQVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O3/c1-10-7-29(8-11(2)28-10)21-18(26)12(3)17-20(19(21)27)30(9-14(22(17)31)23(32)33)16-5-4-13(24)6-15(16)25/h4-6,9-11,28H,7-8H2,1-3H3,(H,32,33).
What are the key properties of 1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid?
1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 463.43 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 14774110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).