[6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-7-methylsulfanyl-4-oxoquinolin-3-yl] hydrogen carbonate

C22H21ClFNO5S — CID 68560364

IUPAC[6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-7-methylsulfanyl-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCC[C@@H](CO)n1cc(OC(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(SC)cc21
InChIInChI=1S/C22H21ClFNO5S/c1-3-14(11-26)25-10-18(30-22(28)29)21(27)15-8-13(19(31-2)9-17(15)25)7-12-5-4-6-16(23)20(12)24/h4-6,8-10,14,26H,3,7,11H2,1-2H3,(H,28,29)/t14-/m0/s1
InChIKeyMNOKUUFIQWAEST-AWEZNQCLSA-N
MW465.93 g/mol
LogP5.11
Rot. Bonds7

About [6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-7-methylsulfanyl-4-oxoquinolin-3-yl] hydrogen carbonate

[6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-7-methylsulfanyl-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 68560364) has the molecular formula C22H21ClFNO5S and a molecular weight of 465.93 g/mol. Its IUPAC name is [6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-7-methylsulfanyl-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-7-methylsulfanyl-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID68560364
Molecular FormulaC22H21ClFNO5S
Molecular Weight465.93 g/mol
Exact Mass465.08
IUPAC Name[6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-7-methylsulfanyl-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCC[C@@H](CO)n1cc(OC(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(SC)cc21
InChIInChI=1S/C22H21ClFNO5S/c1-3-14(11-26)25-10-18(30-22(28)29)21(27)15-8-13(19(31-2)9-17(15)25)7-12-5-4-6-16(23)20(12)24/h4-6,8-10,14,26H,3,7,11H2,1-2H3,(H,28,29)/t14-/m0/s1
InChIKeyMNOKUUFIQWAEST-AWEZNQCLSA-N
XLogP5.11
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.93
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxybutan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 68562961
[6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 68562321
6-[(3-chloro-2-fluorophenyl)methyl]-7-ethoxy-1-[(2S)-1-hydroxyhexan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 21158152
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
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]-1-[(2S)-1-hydroxybutan-2-yl]-4-oxo-8-propan-2-yloxyquinoline-3-carboxylic acid
CID 5277120
6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 59444044
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]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 70807615
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid
CID 5277143
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-(1-hydroxypentan-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 23083929

Frequently Asked Questions

What is the IUPAC name of [6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-7-methylsulfanyl-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-7-methylsulfanyl-4-oxoquinolin-3-yl] hydrogen carbonate (CID 68560364) is [6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-7-methylsulfanyl-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-7-methylsulfanyl-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-7-methylsulfanyl-4-oxoquinolin-3-yl] hydrogen carbonate is CC[C@@H](CO)n1cc(OC(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(SC)cc21.
What is the InChIKey of [6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-7-methylsulfanyl-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is MNOKUUFIQWAEST-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21ClFNO5S/c1-3-14(11-26)25-10-18(30-22(28)29)21(27)15-8-13(19(31-2)9-17(15)25)7-12-5-4-6-16(23)20(12)24/h4-6,8-10,14,26H,3,7,11H2,1-2H3,(H,28,29)/t14-/m0/s1.
What are the key properties of [6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-7-methylsulfanyl-4-oxoquinolin-3-yl] hydrogen carbonate?
[6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-7-methylsulfanyl-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 465.93 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-7-methylsulfanyl-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 68560364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).