[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2,4-difluorobenzoate

C21H18F2N2O4 — CID 55459108

IUPAC[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2,4-difluorobenzoate
SMILESO=C(OCC(=O)N1c2ccccc2NC(=O)C12CCCC2)c1ccc(F)cc1F
InChIInChI=1S/C21H18F2N2O4/c22-13-7-8-14(15(23)11-13)19(27)29-12-18(26)25-17-6-2-1-5-16(17)24-20(28)21(25)9-3-4-10-21/h1-2,5-8,11H,3-4,9-10,12H2,(H,24,28)
InChIKeyJZQQPENRZIGKDQ-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.42
Rot. Bonds3

About [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2,4-difluorobenzoate

[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2,4-difluorobenzoate (PubChem CID 55459108) has the molecular formula C21H18F2N2O4 and a molecular weight of 400.38 g/mol. Its IUPAC name is [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2,4-difluorobenzoate
PubChem CID55459108
Molecular FormulaC21H18F2N2O4
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2,4-difluorobenzoate
SMILESO=C(OCC(=O)N1c2ccccc2NC(=O)C12CCCC2)c1ccc(F)cc1F
InChIInChI=1S/C21H18F2N2O4/c22-13-7-8-14(15(23)11-13)19(27)29-12-18(26)25-17-6-2-1-5-16(17)24-20(28)21(25)9-3-4-10-21/h1-2,5-8,11H,3-4,9-10,12H2,(H,24,28)
InChIKeyJZQQPENRZIGKDQ-UHFFFAOYSA-N
XLogP3.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2,4-difluorobenzoate with MolForge

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Related Compounds

[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-bromo-4-fluorobenzoate
CID 46666621
1-O-methyl 2-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] benzene-1,2-dicarboxylate
CID 56505639
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-(difluoromethoxy)benzoate
CID 46658647
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,4-difluorobenzoate
CID 2645908
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 3,4-dichlorobenzoate
CID 55458590
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
CID 46658405
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-methylthiophene-2-carboxylate
CID 55458377
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-sulfamoylthiophene-3-carboxylate
CID 55459441
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 55459032
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
CID 55459608
1-O-methyl 3-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55459255
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 46658050

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2,4-difluorobenzoate (CID 55459108) is [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2,4-difluorobenzoate is O=C(OCC(=O)N1c2ccccc2NC(=O)C12CCCC2)c1ccc(F)cc1F.
What is the InChIKey of [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2,4-difluorobenzoate?
The InChIKey is JZQQPENRZIGKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O4/c22-13-7-8-14(15(23)11-13)19(27)29-12-18(26)25-17-6-2-1-5-16(17)24-20(28)21(25)9-3-4-10-21/h1-2,5-8,11H,3-4,9-10,12H2,(H,24,28).
What are the key properties of [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2,4-difluorobenzoate?
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2,4-difluorobenzoate has a molecular weight of 400.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 55459108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).