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

C21H21FN2O4 — CID 8560509

IUPAC[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
SMILESC[C@@H](OC(=O)Cc1cccc(F)c1)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C21H21FN2O4/c1-13(28-18(25)12-14-7-6-8-15(22)11-14)19(26)24-17-10-5-4-9-16(17)23-20(27)21(24,2)3/h4-11,13H,12H2,1-3H3,(H,23,27)/t13-/m1/s1
InChIKeyXGAHHERNHNUTIW-CYBMUJFWSA-N
MW384.41 g/mol
LogP3.06
Rot. Bonds4

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

[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate (PubChem CID 8560509) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Name[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
PubChem CID8560509
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
SMILESC[C@@H](OC(=O)Cc1cccc(F)c1)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C21H21FN2O4/c1-13(28-18(25)12-14-7-6-8-15(22)11-14)19(26)24-17-10-5-4-9-16(17)23-20(27)21(24,2)3/h4-11,13H,12H2,1-3H3,(H,23,27)/t13-/m1/s1
InChIKeyXGAHHERNHNUTIW-CYBMUJFWSA-N
XLogP3.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
CID 8953593
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8737649
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8938662
[(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] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8956061
[1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 47011551
[1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 45355023
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540553
[(2R)-1-amino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590359
[(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] (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

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-(3-fluorophenyl)acetate?
The IUPAC name of [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate (CID 8560509) is [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate.
What is the SMILES notation for [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate?
The canonical SMILES for [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate is C[C@@H](OC(=O)Cc1cccc(F)c1)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-(3-fluorophenyl)acetate?
The InChIKey is XGAHHERNHNUTIW-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-13(28-18(25)12-14-7-6-8-15(22)11-14)19(26)24-17-10-5-4-9-16(17)23-20(27)21(24,2)3/h4-11,13H,12H2,1-3H3,(H,23,27)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate?
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate has a molecular weight of 384.41 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-(3-fluorophenyl)acetate is sourced from PubChem (CID 8560509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).