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

C21H18ClFN2O4 — CID 11697366

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-[(propanoylamino)methyl]quinolizine-3-carboxylic acid
SMILESCCC(=O)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C21H18ClFN2O4/c1-2-18(26)24-10-14-9-15(21(28)29)20(27)25-11-12(6-7-17(14)25)8-13-4-3-5-16(22)19(13)23/h3-7,9,11H,2,8,10H2,1H3,(H,24,26)(H,28,29)
InChIKeySJPUOCGMVRUCSW-UHFFFAOYSA-N
MW416.84 g/mol
LogP3.41
Rot. Bonds6

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

7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-[(propanoylamino)methyl]quinolizine-3-carboxylic acid (PubChem CID 11697366) has the molecular formula C21H18ClFN2O4 and a molecular weight of 416.84 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-[(propanoylamino)methyl]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-[(propanoylamino)methyl]quinolizine-3-carboxylic acid
PubChem CID11697366
Molecular FormulaC21H18ClFN2O4
Molecular Weight416.84 g/mol
Exact Mass416.09
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-[(propanoylamino)methyl]quinolizine-3-carboxylic acid
SMILESCCC(=O)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C21H18ClFN2O4/c1-2-18(26)24-10-14-9-15(21(28)29)20(27)25-11-12(6-7-17(14)25)8-13-4-3-5-16(22)19(13)23/h3-7,9,11H,2,8,10H2,1H3,(H,24,26)(H,28,29)
InChIKeySJPUOCGMVRUCSW-UHFFFAOYSA-N
XLogP3.41
TPSA87.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-[(propanoylamino)methyl]quinolizine-3-carboxylic acid with MolForge

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Related Compounds

7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylic acid;methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate
CID 159792926
7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-(sulfamoylmethyl)quinolizine-3-carboxylic acid
CID 58626768
7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-4-oxoquinolizine-3-carboxylic acid
CID 11574635
N-[[7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizin-1-yl]methyl]acetamide
CID 143203388
1-(1-amino-2-oxo-2-phenylethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 87546116
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
7-[(3-chloro-2-fluorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 59392912
N-[(3-chloro-2-fluorophenyl)methyl]pentanamide
CID 156569845
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-4-oxo-8-propan-2-yloxyquinoline-3-carboxylic acid
CID 5277120
2-[(3-chloro-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 102855411
6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-cyclohexyl-2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 23083935

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-[(propanoylamino)methyl]quinolizine-3-carboxylic acid?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-[(propanoylamino)methyl]quinolizine-3-carboxylic acid (CID 11697366) is 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-[(propanoylamino)methyl]quinolizine-3-carboxylic acid.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-[(propanoylamino)methyl]quinolizine-3-carboxylic acid?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-[(propanoylamino)methyl]quinolizine-3-carboxylic acid is CCC(=O)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-[(propanoylamino)methyl]quinolizine-3-carboxylic acid?
The InChIKey is SJPUOCGMVRUCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O4/c1-2-18(26)24-10-14-9-15(21(28)29)20(27)25-11-12(6-7-17(14)25)8-13-4-3-5-16(22)19(13)23/h3-7,9,11H,2,8,10H2,1H3,(H,24,26)(H,28,29).
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-[(propanoylamino)methyl]quinolizine-3-carboxylic acid?
7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-[(propanoylamino)methyl]quinolizine-3-carboxylic acid has a molecular weight of 416.84 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-[(propanoylamino)methyl]quinolizine-3-carboxylic acid is sourced from PubChem (CID 11697366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).