5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione

C21H14N4O4 — CID 135957054

IUPAC5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2cccc(-c3noc(=O)[nH]3)c2)c2ccc3ccccc3c2N1
InChIInChI=1S/C21H14N4O4/c26-17-11-18(27)25(14-6-3-5-13(10-14)20-23-21(28)29-24-20)16-9-8-12-4-1-2-7-15(12)19(16)22-17/h1-10H,11H2,(H,22,26)(H,23,24,28)
InChIKeyOVFQCMGLZBSLNR-UHFFFAOYSA-N
MW386.37 g/mol
LogP3.19
Rot. Bonds2

About 5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione

5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (PubChem CID 135957054) has the molecular formula C21H14N4O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is 5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.

Molecular Properties

Compound Name5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
PubChem CID135957054
Molecular FormulaC21H14N4O4
Molecular Weight386.37 g/mol
Exact Mass386.10
IUPAC Name5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2cccc(-c3noc(=O)[nH]3)c2)c2ccc3ccccc3c2N1
InChIInChI=1S/C21H14N4O4/c26-17-11-18(27)25(14-6-3-5-13(10-14)20-23-21(28)29-24-20)16-9-8-12-4-1-2-7-15(12)19(16)22-17/h1-10H,11H2,(H,22,26)(H,23,24,28)
InChIKeyOVFQCMGLZBSLNR-UHFFFAOYSA-N
XLogP3.19
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The IUPAC name of 5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (CID 135957054) is 5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.
What is the SMILES notation for 5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The canonical SMILES for 5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is O=C1CC(=O)N(c2cccc(-c3noc(=O)[nH]3)c2)c2ccc3ccccc3c2N1.
What is the InChIKey of 5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The InChIKey is OVFQCMGLZBSLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O4/c26-17-11-18(27)25(14-6-3-5-13(10-14)20-23-21(28)29-24-20)16-9-8-12-4-1-2-7-15(12)19(16)22-17/h1-10H,11H2,(H,22,26)(H,23,24,28).
What are the key properties of 5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione has a molecular weight of 386.37 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is sourced from PubChem (CID 135957054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).