6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid

C22H20ClF2NO4 — CID 59444044

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)[C@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(F)cc21
InChIInChI=1S/C22H20ClF2NO4/c1-11(2)19(10-27)26-9-15(22(29)30)21(28)14-7-13(17(24)8-18(14)26)6-12-4-3-5-16(23)20(12)25/h3-5,7-9,11,19,27H,6,10H2,1-2H3,(H,29,30)/t19-/m0/s1
InChIKeyKIMVXGKCDWQKOQ-IBGZPJMESA-N
MW435.85 g/mol
LogP4.41
Rot. Bonds6

About 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 59444044) has the molecular formula C22H20ClF2NO4 and a molecular weight of 435.85 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID59444044
Molecular FormulaC22H20ClF2NO4
Molecular Weight435.85 g/mol
Exact Mass435.10
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)[C@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(F)cc21
InChIInChI=1S/C22H20ClF2NO4/c1-11(2)19(10-27)26-9-15(22(29)30)21(28)14-7-13(17(24)8-18(14)26)6-12-4-3-5-16(23)20(12)25/h3-5,7-9,11,19,27H,6,10H2,1-2H3,(H,29,30)/t19-/m0/s1
InChIKeyKIMVXGKCDWQKOQ-IBGZPJMESA-N
XLogP4.41
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.85
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 5277135
6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(1-methoxycarbonyloxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid
CID 67346197
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-7-(trideuteriomethoxy)quinoline-3-carboxylic acid
CID 25227348
6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-(3-methoxypropoxy)-4-oxoquinoline-3-carboxylic acid
CID 76590381
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 90742645
6-[(3-chloro-2-fluorophenyl)methyl]-7-[[2-(diethylamino)ethyl-methylamino]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid
CID 143139611
6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[3-methyl-1-(oxan-2-yloxy)butan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 66888107
1-[2-[3-carboxy-6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinolin-7-yl]oxyethyl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-formyl-4-oxoquinoline-3-carboxylic acid
CID 88988779
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-[(3S)-1-methyl-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]oxy-4-oxoquinoline-3-carboxylic acid
CID 147602569
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 5277149
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 5277064
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid
CID 5277126

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid (CID 59444044) is 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid is CC(C)[C@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(F)cc21.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is KIMVXGKCDWQKOQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20ClF2NO4/c1-11(2)19(10-27)26-9-15(22(29)30)21(28)14-7-13(17(24)8-18(14)26)6-12-4-3-5-16(23)20(12)25/h3-5,7-9,11,19,27H,6,10H2,1-2H3,(H,29,30)/t19-/m0/s1.
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 435.85 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59444044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).