[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate

C21H20F2N2O5 — CID 8540553

IUPAC[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
SMILESC[C@@H](OC(=O)c1ccccc1OC(F)F)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C21H20F2N2O5/c1-12(29-18(27)13-8-4-7-11-16(13)30-20(22)23)17(26)25-15-10-6-5-9-14(15)24-19(28)21(25,2)3/h4-12,20H,1-3H3,(H,24,28)/t12-/m1/s1
InChIKeyOEFZNVIDCLEZHL-GFCCVEGCSA-N
MW418.40 g/mol
LogP3.60
Rot. Bonds5

About [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate

[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate (PubChem CID 8540553) has the molecular formula C21H20F2N2O5 and a molecular weight of 418.40 g/mol. Its IUPAC name is [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
PubChem CID8540553
Molecular FormulaC21H20F2N2O5
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Name[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
SMILESC[C@@H](OC(=O)c1ccccc1OC(F)F)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C21H20F2N2O5/c1-12(29-18(27)13-8-4-7-11-16(13)30-20(22)23)17(26)25-15-10-6-5-9-14(15)24-19(28)21(25,2)3/h4-12,20H,1-3H3,(H,24,28)/t12-/m1/s1
InChIKeyOEFZNVIDCLEZHL-GFCCVEGCSA-N
XLogP3.60
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate with MolForge

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Related Compounds

[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735853
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383500
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 27507823
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8938079
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (2R)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 26007171
3,3-dimethyl-4-[2-[(2-nitro-3-pyridinyl)oxy]propanoyl]-1H-quinoxalin-2-one
CID 42893069
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8560509
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
CID 8953593
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-(difluoromethoxy)benzoate
CID 46658647
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8730048
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957210
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 25481914

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
The IUPAC name of [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate (CID 8540553) is [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate.
What is the SMILES notation for [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
The canonical SMILES for [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate is C[C@@H](OC(=O)c1ccccc1OC(F)F)C(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
The InChIKey is OEFZNVIDCLEZHL-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20F2N2O5/c1-12(29-18(27)13-8-4-7-11-16(13)30-20(22)23)17(26)25-15-10-6-5-9-14(15)24-19(28)21(25,2)3/h4-12,20H,1-3H3,(H,24,28)/t12-/m1/s1.
What are the key properties of [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate has a molecular weight of 418.40 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate is sourced from PubChem (CID 8540553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).