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

C21H20N4O4 — CID 53065550

IUPAC7-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
SMILESCCCn1c(=O)c(=O)[nH]c2cc(-c3noc(Cc4cccc(OC)c4)n3)ccc21
InChIInChI=1S/C21H20N4O4/c1-3-9-25-17-8-7-14(12-16(17)22-20(26)21(25)27)19-23-18(29-24-19)11-13-5-4-6-15(10-13)28-2/h4-8,10,12H,3,9,11H2,1-2H3,(H,22,26)
InChIKeyPGASNIPIBMBNGR-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.75
Rot. Bonds6

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

7-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione (PubChem CID 53065550) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 7-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name7-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
PubChem CID53065550
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name7-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
SMILESCCCn1c(=O)c(=O)[nH]c2cc(-c3noc(Cc4cccc(OC)c4)n3)ccc21
InChIInChI=1S/C21H20N4O4/c1-3-9-25-17-8-7-14(12-16(17)22-20(26)21(25)27)19-23-18(29-24-19)11-13-5-4-6-15(10-13)28-2/h4-8,10,12H,3,9,11H2,1-2H3,(H,22,26)
InChIKeyPGASNIPIBMBNGR-UHFFFAOYSA-N
XLogP2.75
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

6-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one
CID 53065817
7-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 50777497
7-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-propyl-1H-quinoxaline-2,3-dione
CID 53065576
7-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065561
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-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065581
7-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065530
3-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 43525273
7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione
CID 53065452
6-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one
CID 53041999
7-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
CID 53005960
6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one
CID 50806792

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione?
The IUPAC name of 7-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione (CID 53065550) is 7-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 7-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione?
The canonical SMILES for 7-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione is CCCn1c(=O)c(=O)[nH]c2cc(-c3noc(Cc4cccc(OC)c4)n3)ccc21.
What is the InChIKey of 7-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione?
The InChIKey is PGASNIPIBMBNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-3-9-25-17-8-7-14(12-16(17)22-20(26)21(25)27)19-23-18(29-24-19)11-13-5-4-6-15(10-13)28-2/h4-8,10,12H,3,9,11H2,1-2H3,(H,22,26).
What are the key properties of 7-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione?
7-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione has a molecular weight of 392.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 53065550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).