3-fluoro-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid

C17H18FN3O5 — CID 119258928

IUPAC3-fluoro-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C1CN(C(=O)CCC(=O)N2CCC(F)(C(=O)O)C2)c2ccccc2N1
InChIInChI=1S/C17H18FN3O5/c18-17(16(25)26)7-8-20(10-17)14(23)5-6-15(24)21-9-13(22)19-11-3-1-2-4-12(11)21/h1-4H,5-10H2,(H,19,22)(H,25,26)
InChIKeyOJGYCINATPKGOL-UHFFFAOYSA-N
MW363.35 g/mol
LogP0.78
Rot. Bonds4

About 3-fluoro-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119258928) has the molecular formula C17H18FN3O5 and a molecular weight of 363.35 g/mol. Its IUPAC name is 3-fluoro-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119258928
Molecular FormulaC17H18FN3O5
Molecular Weight363.35 g/mol
Exact Mass363.12
IUPAC Name3-fluoro-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C1CN(C(=O)CCC(=O)N2CCC(F)(C(=O)O)C2)c2ccccc2N1
InChIInChI=1S/C17H18FN3O5/c18-17(16(25)26)7-8-20(10-17)14(23)5-6-15(24)21-9-13(22)19-11-3-1-2-4-12(11)21/h1-4H,5-10H2,(H,19,22)(H,25,26)
InChIKeyOJGYCINATPKGOL-UHFFFAOYSA-N
XLogP0.78
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]butane-1,4-dione
CID 31952076
(3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid
CID 119173948
2-[3-oxo-3-(3-oxo-2,4-dihydroquinoxalin-1-yl)propyl]sulfanylacetamide
CID 60734018
2-hydroxy-N-[3-oxo-3-(3-oxo-2,4-dihydroquinoxalin-1-yl)propyl]acetamide
CID 163261629
1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione
CID 154834759
ethane;4-(3-phenylmethoxypropanoyl)-1,3-dihydroquinoxalin-2-one
CID 163261620
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione
CID 119519616
4-(6-aminohexanoyl)-1,3-dihydroquinoxalin-2-one
CID 28822275
3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119259342
4-(4-phenylsulfanylbutanoyl)-1,3-dihydroquinoxalin-2-one
CID 16863999
4-(2-nitrosoacetyl)-1,3-dihydroquinoxalin-2-one
CID 54465544
1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-2-carboxylic acid
CID 119176060

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid (CID 119258928) is 3-fluoro-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid is O=C1CN(C(=O)CCC(=O)N2CCC(F)(C(=O)O)C2)c2ccccc2N1.
What is the InChIKey of 3-fluoro-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OJGYCINATPKGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O5/c18-17(16(25)26)7-8-20(10-17)14(23)5-6-15(24)21-9-13(22)19-11-3-1-2-4-12(11)21/h1-4H,5-10H2,(H,19,22)(H,25,26).
What are the key properties of 3-fluoro-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 363.35 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).