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

C21H20N4O5 — CID 53065487

IUPAC7-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
SMILESCOc1cccc(-c2nc(-c3ccc4c(c3)[nH]c(=O)c(=O)n4C(C)C)no2)c1OC
InChIInChI=1S/C21H20N4O5/c1-11(2)25-15-9-8-12(10-14(15)22-19(26)21(25)27)18-23-20(30-24-18)13-6-5-7-16(28-3)17(13)29-4/h5-11H,1-4H3,(H,22,26)
InChIKeyKXHCVERWQGHZKB-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.00
Rot. Bonds5

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

7-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione (PubChem CID 53065487) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 7-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name7-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
PubChem CID53065487
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name7-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
SMILESCOc1cccc(-c2nc(-c3ccc4c(c3)[nH]c(=O)c(=O)n4C(C)C)no2)c1OC
InChIInChI=1S/C21H20N4O5/c1-11(2)25-15-9-8-12(10-14(15)22-19(26)21(25)27)18-23-20(30-24-18)13-6-5-7-16(28-3)17(13)29-4/h5-11H,1-4H3,(H,22,26)
InChIKeyKXHCVERWQGHZKB-UHFFFAOYSA-N
XLogP3.00
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one
CID 53065761
7-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
CID 53065522
5-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylpyridin-2-one
CID 83274624
7-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
CID 53005960
6-[5-[3-(dimethylamino)phenyl]-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one
CID 53065747
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-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-methyl-1H-quinoxaline-2,3-dione
CID 53065390
3-propan-2-yl-6-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)-1H-benzimidazol-2-one
CID 53065755
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
3-butyl-7-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
CID 53061269
6-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one
CID 53005998

Frequently Asked Questions

What is the IUPAC name of 7-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione?
The IUPAC name of 7-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione (CID 53065487) is 7-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 7-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione?
The canonical SMILES for 7-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione is COc1cccc(-c2nc(-c3ccc4c(c3)[nH]c(=O)c(=O)n4C(C)C)no2)c1OC.
What is the InChIKey of 7-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione?
The InChIKey is KXHCVERWQGHZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-11(2)25-15-9-8-12(10-14(15)22-19(26)21(25)27)18-23-20(30-24-18)13-6-5-7-16(28-3)17(13)29-4/h5-11H,1-4H3,(H,22,26).
What are the key properties of 7-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione?
7-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione has a molecular weight of 408.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 53065487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).