methyl 3-(4-fluorophenyl)-3-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]propanoate

C22H22FN3O5 — CID 55994155

IUPACmethyl 3-(4-fluorophenyl)-3-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CCC(=O)N1CC(=O)Nc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O5/c1-31-22(30)12-17(14-6-8-15(23)9-7-14)25-19(27)10-11-21(29)26-13-20(28)24-16-4-2-3-5-18(16)26/h2-9,17H,10-13H2,1H3,(H,24,28)(H,25,27)
InChIKeyUOILYWLKENCSGU-UHFFFAOYSA-N
MW427.43 g/mol
LogP2.31
Rot. Bonds7

About methyl 3-(4-fluorophenyl)-3-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]propanoate

methyl 3-(4-fluorophenyl)-3-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]propanoate (PubChem CID 55994155) has the molecular formula C22H22FN3O5 and a molecular weight of 427.43 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-3-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-3-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]propanoate
PubChem CID55994155
Molecular FormulaC22H22FN3O5
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Namemethyl 3-(4-fluorophenyl)-3-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CCC(=O)N1CC(=O)Nc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O5/c1-31-22(30)12-17(14-6-8-15(23)9-7-14)25-19(27)10-11-21(29)26-13-20(28)24-16-4-2-3-5-18(16)26/h2-9,17H,10-13H2,1H3,(H,24,28)(H,25,27)
InChIKeyUOILYWLKENCSGU-UHFFFAOYSA-N
XLogP2.31
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-(4-fluorophenyl)-3-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]propanoate with MolForge

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Related Compounds

4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[1-(4-propan-2-yloxyphenyl)ethyl]butanamide
CID 55579713
4-methoxy-2-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]butanoic acid
CID 120702228
4-[2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9133688
N-[1-(2-chlorophenyl)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 51175249
2-cyclopropyl-2-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]acetic acid
CID 119213630
N-[2-(methylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 119502929
2-hydroxy-N-[3-oxo-3-(3-oxo-2,4-dihydroquinoxalin-1-yl)propyl]acetamide
CID 163261629
N-cycloheptyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 35806320
N-[1-(aminomethyl)cyclopentyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride
CID 119567299
N-(2-ethylhexyl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 55358602
methyl (3R)-3-(4-fluorophenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 51967900
methyl 3-(4-fluorophenyl)-3-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetyl]amino]propanoate
CID 55995306

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-3-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]propanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-3-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]propanoate (CID 55994155) is methyl 3-(4-fluorophenyl)-3-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-3-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-3-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]propanoate is COC(=O)CC(NC(=O)CCC(=O)N1CC(=O)Nc2ccccc21)c1ccc(F)cc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-3-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]propanoate?
The InChIKey is UOILYWLKENCSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5/c1-31-22(30)12-17(14-6-8-15(23)9-7-14)25-19(27)10-11-21(29)26-13-20(28)24-16-4-2-3-5-18(16)26/h2-9,17H,10-13H2,1H3,(H,24,28)(H,25,27).
What are the key properties of methyl 3-(4-fluorophenyl)-3-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]propanoate?
methyl 3-(4-fluorophenyl)-3-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]propanoate has a molecular weight of 427.43 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-3-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]propanoate is sourced from PubChem (CID 55994155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).