1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C24H23F3N2O4 — CID 69019901

IUPAC1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCc1c(N2CC[C@H](O)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c12
InChIInChI=1S/C24H23F3N2O4/c1-3-14-21-15(9-18(27)22(14)28-7-6-20(30)12(2)10-28)23(31)16(24(32)33)11-29(21)19-5-4-13(25)8-17(19)26/h4-5,8-9,11-12,20,30H,3,6-7,10H2,1-2H3,(H,32,33)/t12-,20+/m1/s1
InChIKeySKJVBTKTRDJINY-ODXCJYRJSA-N
MW460.45 g/mol
LogP3.88
Rot. Bonds4

About 1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 69019901) has the molecular formula C24H23F3N2O4 and a molecular weight of 460.45 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID69019901
Molecular FormulaC24H23F3N2O4
Molecular Weight460.45 g/mol
Exact Mass460.16
IUPAC Name1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCc1c(N2CC[C@H](O)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c12
InChIInChI=1S/C24H23F3N2O4/c1-3-14-21-15(9-18(27)22(14)28-7-6-20(30)12(2)10-28)23(31)16(24(32)33)11-29(21)19-5-4-13(25)8-17(19)26/h4-5,8-9,11-12,20,30H,3,6-7,10H2,1-2H3,(H,32,33)/t12-,20+/m1/s1
InChIKeySKJVBTKTRDJINY-ODXCJYRJSA-N
XLogP3.88
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(3R,4S)-4-amino-3-methylpiperidin-1-yl]-1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 69021350
8-cyclopropyl-1-(2,4-difluorophenyl)-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19896657
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14962324
1-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 69019500
7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 14962325
7-[2-(aminomethyl)morpholin-4-yl]-1-(2,4-difluorophenyl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 139765661
1-(2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 19805013
(12S)-7-fluoro-8-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 21354588
1-(2,4-difluorophenyl)-7-[3-[(1S)-1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67913417
1-(2,4-difluorophenyl)-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 56978082
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
7-(3-amino-4-methylpyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 57248114

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 69019901) is 1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCc1c(N2CC[C@H](O)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c12.
What is the InChIKey of 1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is SKJVBTKTRDJINY-ODXCJYRJSA-N. The full InChI is InChI=1S/C24H23F3N2O4/c1-3-14-21-15(9-18(27)22(14)28-7-6-20(30)12(2)10-28)23(31)16(24(32)33)11-29(21)19-5-4-13(25)8-17(19)26/h4-5,8-9,11-12,20,30H,3,6-7,10H2,1-2H3,(H,32,33)/t12-,20+/m1/s1.
What are the key properties of 1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 460.45 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 69019901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).