4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1H-benzo[f]quinoxaline-2,3-dione

C21H14N4O3 — CID 56640442

IUPAC4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1H-benzo[f]quinoxaline-2,3-dione
SMILESCc1noc(-c2cccc(-n3c(=O)c(=O)[nH]c4c5ccccc5ccc43)c2)n1
InChIInChI=1S/C21H14N4O3/c1-12-22-20(28-24-12)14-6-4-7-15(11-14)25-17-10-9-13-5-2-3-8-16(13)18(17)23-19(26)21(25)27/h2-11H,1H3,(H,23,26)
InChIKeyNMNHIIAYOHWXDD-UHFFFAOYSA-N
MW370.37 g/mol
LogP3.19
Rot. Bonds2

About 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1H-benzo[f]quinoxaline-2,3-dione

4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1H-benzo[f]quinoxaline-2,3-dione (PubChem CID 56640442) has the molecular formula C21H14N4O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1H-benzo[f]quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1H-benzo[f]quinoxaline-2,3-dione
PubChem CID56640442
Molecular FormulaC21H14N4O3
Molecular Weight370.37 g/mol
Exact Mass370.11
IUPAC Name4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1H-benzo[f]quinoxaline-2,3-dione
SMILESCc1noc(-c2cccc(-n3c(=O)c(=O)[nH]c4c5ccccc5ccc43)c2)n1
InChIInChI=1S/C21H14N4O3/c1-12-22-20(28-24-12)14-6-4-7-15(11-14)25-17-10-9-13-5-2-3-8-16(13)18(17)23-19(26)21(25)27/h2-11H,1H3,(H,23,26)
InChIKeyNMNHIIAYOHWXDD-UHFFFAOYSA-N
XLogP3.19
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1H-benzo[f]quinoxaline-2,3-dione?
The IUPAC name of 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1H-benzo[f]quinoxaline-2,3-dione (CID 56640442) is 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1H-benzo[f]quinoxaline-2,3-dione.
What is the SMILES notation for 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1H-benzo[f]quinoxaline-2,3-dione?
The canonical SMILES for 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1H-benzo[f]quinoxaline-2,3-dione is Cc1noc(-c2cccc(-n3c(=O)c(=O)[nH]c4c5ccccc5ccc43)c2)n1.
What is the InChIKey of 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1H-benzo[f]quinoxaline-2,3-dione?
The InChIKey is NMNHIIAYOHWXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O3/c1-12-22-20(28-24-12)14-6-4-7-15(11-14)25-17-10-9-13-5-2-3-8-16(13)18(17)23-19(26)21(25)27/h2-11H,1H3,(H,23,26).
What are the key properties of 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1H-benzo[f]quinoxaline-2,3-dione?
4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1H-benzo[f]quinoxaline-2,3-dione has a molecular weight of 370.37 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1H-benzo[f]quinoxaline-2,3-dione is sourced from PubChem (CID 56640442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).