7-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione

C20H17FN4O3 — CID 53065581

IUPAC7-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
SMILESCCCn1c(=O)c(=O)[nH]c2cc(-c3noc(-c4ccc(C)c(F)c4)n3)ccc21
InChIInChI=1S/C20H17FN4O3/c1-3-8-25-16-7-6-12(10-15(16)22-18(26)20(25)27)17-23-19(28-24-17)13-5-4-11(2)14(21)9-13/h4-7,9-10H,3,8H2,1-2H3,(H,22,26)
InChIKeyYAFITDCWBDIGDL-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.26
Rot. Bonds4

About 7-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione

7-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione (PubChem CID 53065581) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is 7-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name7-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
PubChem CID53065581
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name7-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
SMILESCCCn1c(=O)c(=O)[nH]c2cc(-c3noc(-c4ccc(C)c(F)c4)n3)ccc21
InChIInChI=1S/C20H17FN4O3/c1-3-8-25-16-7-6-12(10-15(16)22-18(26)20(25)27)17-23-19(28-24-17)13-5-4-11(2)14(21)9-13/h4-7,9-10H,3,8H2,1-2H3,(H,22,26)
InChIKeyYAFITDCWBDIGDL-UHFFFAOYSA-N
XLogP3.26
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 7-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione with MolForge

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Related Compounds

7-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065561
7-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-propyl-1H-quinoxaline-2,3-dione
CID 53065576
7-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065530
N-[3-[3-(2,3-dioxo-1-propyl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 53065568
7-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-methyl-1H-quinoxaline-2,3-dione
CID 53065390
7-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione
CID 53005944
6-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-3-ethyl-1H-benzimidazol-2-one
CID 53033621
7-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 50777497
6-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one
CID 53065834
7-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065550
7-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
CID 53005967
7-fluoro-4-propyl-1H-quinoxaline-2,3-dione
CID 10680528

Frequently Asked Questions

What is the IUPAC name of 7-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione?
The IUPAC name of 7-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione (CID 53065581) is 7-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 7-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione?
The canonical SMILES for 7-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione is CCCn1c(=O)c(=O)[nH]c2cc(-c3noc(-c4ccc(C)c(F)c4)n3)ccc21.
What is the InChIKey of 7-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione?
The InChIKey is YAFITDCWBDIGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c1-3-8-25-16-7-6-12(10-15(16)22-18(26)20(25)27)17-23-19(28-24-17)13-5-4-11(2)14(21)9-13/h4-7,9-10H,3,8H2,1-2H3,(H,22,26).
What are the key properties of 7-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione?
7-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione has a molecular weight of 380.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 53065581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).