methyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate

C21H20FN3O3 — CID 55995055

IUPACmethyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc2nc(C)c(C)nc2c1)c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O3/c1-12-13(2)24-19-10-15(6-9-17(19)23-12)21(27)25-18(11-20(26)28-3)14-4-7-16(22)8-5-14/h4-10,18H,11H2,1-3H3,(H,25,27)
InChIKeyHLQLFCCXDJSWNV-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.42
Rot. Bonds5

About methyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate

methyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate (PubChem CID 55995055) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is methyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate
PubChem CID55995055
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Namemethyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc2nc(C)c(C)nc2c1)c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O3/c1-12-13(2)24-19-10-15(6-9-17(19)23-12)21(27)25-18(11-20(26)28-3)14-4-7-16(22)8-5-14/h4-10,18H,11H2,1-3H3,(H,25,27)
InChIKeyHLQLFCCXDJSWNV-UHFFFAOYSA-N
XLogP3.42
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 52733979
methyl (3R)-3-[(3-fluoro-4-methylbenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 31861915
methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate
CID 55994917
methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 55994151
methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 17425922
methyl 3-(4-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate
CID 55822876
methyl 3-(4-fluorophenyl)-3-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoate
CID 55994668
methyl 3-(4-acetylphenyl)-3-benzamidopropanoate
CID 18797721
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
methyl 3-(4-fluorophenyl)-3-[[3-(2-oxoimidazolidin-1-yl)benzoyl]amino]propanoate
CID 55997635
methyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55995317
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate (CID 55995055) is methyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate is COC(=O)CC(NC(=O)c1ccc2nc(C)c(C)nc2c1)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is HLQLFCCXDJSWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-12-13(2)24-19-10-15(6-9-17(19)23-12)21(27)25-18(11-20(26)28-3)14-4-7-16(22)8-5-14/h4-10,18H,11H2,1-3H3,(H,25,27).
What are the key properties of methyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate?
methyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 381.41 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 55995055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).