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

C21H18BrFN2O4 — CID 46666621

IUPAC[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-bromo-4-fluorobenzoate
SMILESO=C(OCC(=O)N1c2ccccc2NC(=O)C12CCCC2)c1ccc(F)cc1Br
InChIInChI=1S/C21H18BrFN2O4/c22-15-11-13(23)7-8-14(15)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)
InChIKeyOGGBHHGFHOBLCF-UHFFFAOYSA-N
MW461.29 g/mol
LogP4.04
Rot. Bonds3

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

[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-bromo-4-fluorobenzoate (PubChem CID 46666621) has the molecular formula C21H18BrFN2O4 and a molecular weight of 461.29 g/mol. Its IUPAC name is [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-bromo-4-fluorobenzoate
PubChem CID46666621
Molecular FormulaC21H18BrFN2O4
Molecular Weight461.29 g/mol
Exact Mass460.04
IUPAC Name[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-bromo-4-fluorobenzoate
SMILESO=C(OCC(=O)N1c2ccccc2NC(=O)C12CCCC2)c1ccc(F)cc1Br
InChIInChI=1S/C21H18BrFN2O4/c22-15-11-13(23)7-8-14(15)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)
InChIKeyOGGBHHGFHOBLCF-UHFFFAOYSA-N
XLogP4.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.29
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-bromo-4-fluorobenzoate (CID 46666621) is [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-bromo-4-fluorobenzoate is O=C(OCC(=O)N1c2ccccc2NC(=O)C12CCCC2)c1ccc(F)cc1Br.
What is the InChIKey of [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-bromo-4-fluorobenzoate?
The InChIKey is OGGBHHGFHOBLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN2O4/c22-15-11-13(23)7-8-14(15)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-bromo-4-fluorobenzoate?
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-bromo-4-fluorobenzoate has a molecular weight of 461.29 g/mol, XLogP of 4.04, 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-bromo-4-fluorobenzoate is sourced from PubChem (CID 46666621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).