[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C23H20BrFN2O3 — CID 23990402

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCC1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(Br)cc3F)c2C1
InChIInChI=1S/C23H20BrFN2O3/c1-13-6-8-19-16(10-13)22(15-4-2-3-5-18(15)26-19)23(29)30-12-21(28)27-20-9-7-14(24)11-17(20)25/h2-5,7,9,11,13H,6,8,10,12H2,1H3,(H,27,28)
InChIKeyPGQPSYHJUUMXBE-UHFFFAOYSA-N
MW471.33 g/mol
LogP5.06
Rot. Bonds4

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 23990402) has the molecular formula C23H20BrFN2O3 and a molecular weight of 471.33 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID23990402
Molecular FormulaC23H20BrFN2O3
Molecular Weight471.33 g/mol
Exact Mass470.06
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCC1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(Br)cc3F)c2C1
InChIInChI=1S/C23H20BrFN2O3/c1-13-6-8-19-16(10-13)22(15-4-2-3-5-18(15)26-19)23(29)30-12-21(28)27-20-9-7-14(24)11-17(20)25/h2-5,7,9,11,13H,6,8,10,12H2,1H3,(H,27,28)
InChIKeyPGQPSYHJUUMXBE-UHFFFAOYSA-N
XLogP5.06
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.33
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate with MolForge

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Related Compounds

(2S)-N-(4-bromo-2-fluorophenyl)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxamide
CID 2094922
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2428411
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 9139142
dimethyl 2-[[2-(2-methyl-1,2,3,4-tetrahydroacridine-9-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 23996487
[2-(2-cyanoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3482518
[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2102887
[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23857693
[2-oxo-2-(quinolin-3-ylamino)ethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23997431
[2-oxo-2-(propylamino)ethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2599503
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 16533517
[2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2696059
[2-(methylcarbamoylamino)-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2631999

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 23990402) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is CC1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(Br)cc3F)c2C1.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is PGQPSYHJUUMXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFN2O3/c1-13-6-8-19-16(10-13)22(15-4-2-3-5-18(15)26-19)23(29)30-12-21(28)27-20-9-7-14(24)11-17(20)25/h2-5,7,9,11,13H,6,8,10,12H2,1H3,(H,27,28).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 471.33 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 23990402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).