[6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxybutan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate

C23H23ClFNO6 — CID 68562961

IUPAC[6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxybutan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCCOc1cc(Cc2cccc(Cl)c2F)cc2c(=O)c(OC(=O)O)cn([C@@H](CC)CO)c12
InChIInChI=1S/C23H23ClFNO6/c1-3-15(12-27)26-11-19(32-23(29)30)22(28)16-9-13(10-18(21(16)26)31-4-2)8-14-6-5-7-17(24)20(14)25/h5-7,9-11,15,27H,3-4,8,12H2,1-2H3,(H,29,30)/t15-/m0/s1
InChIKeyWZNXIXLEAUGFNY-HNNXBMFYSA-N
MW463.89 g/mol
LogP4.78
Rot. Bonds8

About [6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxybutan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate

[6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxybutan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 68562961) has the molecular formula C23H23ClFNO6 and a molecular weight of 463.89 g/mol. Its IUPAC name is [6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxybutan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxybutan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID68562961
Molecular FormulaC23H23ClFNO6
Molecular Weight463.89 g/mol
Exact Mass463.12
IUPAC Name[6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxybutan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCCOc1cc(Cc2cccc(Cl)c2F)cc2c(=O)c(OC(=O)O)cn([C@@H](CC)CO)c12
InChIInChI=1S/C23H23ClFNO6/c1-3-15(12-27)26-11-19(32-23(29)30)22(28)16-9-13(10-18(21(16)26)31-4-2)8-14-6-5-7-17(24)20(14)25/h5-7,9-11,15,27H,3-4,8,12H2,1-2H3,(H,29,30)/t15-/m0/s1
InChIKeyWZNXIXLEAUGFNY-HNNXBMFYSA-N
XLogP4.78
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.89
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxybutan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate with MolForge

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Related Compounds

6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxypentan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 5277151
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]-1-[(2S)-1-hydroxybutan-2-yl]-7-methylsulfanyl-4-oxoquinolin-3-yl] hydrogen carbonate
CID 68560364
6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxypentan-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 23083929
[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]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 5277149
ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[6-[hydroxy(dimethyl)silyl]-2,2,6-trimethylheptan-3-yl]-4-oxoquinoline-3-carboxylate
CID 77417575
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)-4-hydroxy-2-methylbutyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 146453500
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-(2-hydroxypentan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 118163153
(2S)-6-[(3-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)-9-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxylic acid
CID 143139640

Frequently Asked Questions

What is the IUPAC name of [6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxybutan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxybutan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate (CID 68562961) is [6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxybutan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxybutan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxybutan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate is CCOc1cc(Cc2cccc(Cl)c2F)cc2c(=O)c(OC(=O)O)cn([C@@H](CC)CO)c12.
What is the InChIKey of [6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxybutan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is WZNXIXLEAUGFNY-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23ClFNO6/c1-3-15(12-27)26-11-19(32-23(29)30)22(28)16-9-13(10-18(21(16)26)31-4-2)8-14-6-5-7-17(24)20(14)25/h5-7,9-11,15,27H,3-4,8,12H2,1-2H3,(H,29,30)/t15-/m0/s1.
What are the key properties of [6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxybutan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
[6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxybutan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 463.89 g/mol, XLogP of 4.78, 8 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]-8-ethoxy-1-[(2S)-1-hydroxybutan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 68562961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).