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

C20H17ClFNO5 — CID 68562321

IUPAC[6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESC[C@@H](CO)n1cc(OC(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21
InChIInChI=1S/C20H17ClFNO5/c1-11(10-24)23-9-17(28-20(26)27)19(25)14-8-12(5-6-16(14)23)7-13-3-2-4-15(21)18(13)22/h2-6,8-9,11,24H,7,10H2,1H3,(H,26,27)/t11-/m0/s1
InChIKeyAVNRUPZVONJPAG-NSHDSACASA-N
MW405.81 g/mol
LogP3.99
Rot. Bonds5

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

[6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 68562321) has the molecular formula C20H17ClFNO5 and a molecular weight of 405.81 g/mol. Its IUPAC name is [6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID68562321
Molecular FormulaC20H17ClFNO5
Molecular Weight405.81 g/mol
Exact Mass405.08
IUPAC Name[6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESC[C@@H](CO)n1cc(OC(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21
InChIInChI=1S/C20H17ClFNO5/c1-11(10-24)23-9-17(28-20(26)27)19(25)14-8-12(5-6-16(14)23)7-13-3-2-4-15(21)18(13)22/h2-6,8-9,11,24H,7,10H2,1H3,(H,26,27)/t11-/m0/s1
InChIKeyAVNRUPZVONJPAG-NSHDSACASA-N
XLogP3.99
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.81
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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]-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-hydroxybutan-2-yl]-7-methylsulfanyl-4-oxoquinolin-3-yl] hydrogen carbonate
CID 68560364
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxypentan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 118163153
6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-cyclohexyl-2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 23083935
[6-[(2,3-dichlorophenyl)methyl]-1-(methylsulfanylmethyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 68563003
[1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 68564465
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-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 5277135
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-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

Frequently Asked Questions

What is the IUPAC name of [6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate (CID 68562321) is [6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate is C[C@@H](CO)n1cc(OC(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21.
What is the InChIKey of [6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is AVNRUPZVONJPAG-NSHDSACASA-N. The full InChI is InChI=1S/C20H17ClFNO5/c1-11(10-24)23-9-17(28-20(26)27)19(25)14-8-12(5-6-16(14)23)7-13-3-2-4-15(21)18(13)22/h2-6,8-9,11,24H,7,10H2,1H3,(H,26,27)/t11-/m0/s1.
What are the key properties of [6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?
[6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 405.81 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 68562321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).