7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-(sulfamoylmethyl)quinolizine-3-carboxylic acid

C18H14ClFN2O5S — CID 58626768

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-(sulfamoylmethyl)quinolizine-3-carboxylic acid
SMILESNS(=O)(=O)Cc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C18H14ClFN2O5S/c19-14-3-1-2-11(16(14)20)6-10-4-5-15-12(9-28(21,26)27)7-13(18(24)25)17(23)22(15)8-10/h1-5,7-8H,6,9H2,(H,24,25)(H2,21,26,27)
InChIKeyFXMGDFUQIIVQPJ-UHFFFAOYSA-N
MW424.84 g/mol
LogP2.17
Rot. Bonds5

About 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-(sulfamoylmethyl)quinolizine-3-carboxylic acid

7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-(sulfamoylmethyl)quinolizine-3-carboxylic acid (PubChem CID 58626768) has the molecular formula C18H14ClFN2O5S and a molecular weight of 424.84 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-(sulfamoylmethyl)quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-(sulfamoylmethyl)quinolizine-3-carboxylic acid
PubChem CID58626768
Molecular FormulaC18H14ClFN2O5S
Molecular Weight424.84 g/mol
Exact Mass424.03
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-(sulfamoylmethyl)quinolizine-3-carboxylic acid
SMILESNS(=O)(=O)Cc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C18H14ClFN2O5S/c19-14-3-1-2-11(16(14)20)6-10-4-5-15-12(9-28(21,26)27)7-13(18(24)25)17(23)22(15)8-10/h1-5,7-8H,6,9H2,(H,24,25)(H2,21,26,27)
InChIKeyFXMGDFUQIIVQPJ-UHFFFAOYSA-N
XLogP2.17
TPSA118.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(3-Chloro-2-fluorophenyl)methyl]-1-(methanesulfonamidomethyl)-4-oxoquinolizine-3-carboxylic acid
CID 11495863
7-[(3-Chloro-2-fluorophenyl)methyl]-1-cyano-4-oxoquinolizine-3-carboxylic acid
CID 11544936
7-[(3-Chloro-2-fluorophenyl)methyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 11547408
1-(2-Amino-2-oxoethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 11560159
7-[(3-Chloro-2-fluorophenyl)methyl]-1-[(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 11567263
7-[(3-Chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 11573491
7-[(3-Chloro-2-fluorophenyl)methyl]-1-(methylaminomethyl)-4-oxoquinolizine-3-carboxylic acid
CID 11574338
7-[(3-Chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-1,3-dicarboxylic acid
CID 11574357
1-(Aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 11574808
7-[(3-Chloro-2-fluorophenyl)methyl]-1-[(methoxycarbonylamino)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 11582482
1-[(Butanoylamino)methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 11582798
7-[(3-Chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolizine-3-carboxylic acid
CID 11588883

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-(sulfamoylmethyl)quinolizine-3-carboxylic acid?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-(sulfamoylmethyl)quinolizine-3-carboxylic acid (CID 58626768) is 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-(sulfamoylmethyl)quinolizine-3-carboxylic acid.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-(sulfamoylmethyl)quinolizine-3-carboxylic acid?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-(sulfamoylmethyl)quinolizine-3-carboxylic acid is NS(=O)(=O)Cc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-(sulfamoylmethyl)quinolizine-3-carboxylic acid?
The InChIKey is FXMGDFUQIIVQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O5S/c19-14-3-1-2-11(16(14)20)6-10-4-5-15-12(9-28(21,26)27)7-13(18(24)25)17(23)22(15)8-10/h1-5,7-8H,6,9H2,(H,24,25)(H2,21,26,27).
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-(sulfamoylmethyl)quinolizine-3-carboxylic acid?
7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-(sulfamoylmethyl)quinolizine-3-carboxylic acid has a molecular weight of 424.84 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-(sulfamoylmethyl)quinolizine-3-carboxylic acid is sourced from PubChem (CID 58626768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).