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

C20H17BrN4O3 — CID 53005960

IUPAC7-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
SMILESCC(C)n1c(=O)c(=O)[nH]c2cc(-c3noc(Cc4ccc(Br)cc4)n3)ccc21
InChIInChI=1S/C20H17BrN4O3/c1-11(2)25-16-8-5-13(10-15(16)22-19(26)20(25)27)18-23-17(28-24-18)9-12-3-6-14(21)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,22,26)
InChIKeyDMBJGGUDILPIDP-UHFFFAOYSA-N
MW441.29 g/mol
LogP3.67
Rot. Bonds4

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

7-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione (PubChem CID 53005960) has the molecular formula C20H17BrN4O3 and a molecular weight of 441.29 g/mol. Its IUPAC name is 7-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name7-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
PubChem CID53005960
Molecular FormulaC20H17BrN4O3
Molecular Weight441.29 g/mol
Exact Mass440.05
IUPAC Name7-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
SMILESCC(C)n1c(=O)c(=O)[nH]c2cc(-c3noc(Cc4ccc(Br)cc4)n3)ccc21
InChIInChI=1S/C20H17BrN4O3/c1-11(2)25-16-8-5-13(10-15(16)22-19(26)20(25)27)18-23-17(28-24-18)9-12-3-6-14(21)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,22,26)
InChIKeyDMBJGGUDILPIDP-UHFFFAOYSA-N
XLogP3.67
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[3-(2,3-dioxo-1-propan-2-yl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide
CID 53065466
7-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
CID 53065522
N-[[3-(2,3-dioxo-1-propan-2-yl-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]furan-2-carboxamide
CID 53065465
7-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
CID 53005967
6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1-propan-2-ylquinoxalin-2-one
CID 53065215
6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one
CID 50806792
7-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
CID 53065487
7-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065550
6-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one
CID 53065817
6-[5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one
CID 53065745
6-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one
CID 53065761
3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole
CID 926666

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione?
The IUPAC name of 7-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione (CID 53005960) is 7-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 7-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione?
The canonical SMILES for 7-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione is CC(C)n1c(=O)c(=O)[nH]c2cc(-c3noc(Cc4ccc(Br)cc4)n3)ccc21.
What is the InChIKey of 7-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione?
The InChIKey is DMBJGGUDILPIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O3/c1-11(2)25-16-8-5-13(10-15(16)22-19(26)20(25)27)18-23-17(28-24-18)9-12-3-6-14(21)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,22,26).
What are the key properties of 7-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione?
7-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione has a molecular weight of 441.29 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 53005960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).