[3H]RY80   

GtoPdb Ligand ID: 4364

   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 63.91
Molecular weight 309.11
XLogP 3.25
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCOC(=O)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)C#C
Isomeric SMILES CCOC(=O)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)C#C
InChI InChI=1S/C17H15N3O3/c1-4-11-6-7-13-12(8-11)16(21)19(3)9-14-15(17(22)23-5-2)18-10-20(13)14/h1,6-8,10H,5,9H2,2-3H3
InChI Key WDTNKNNGHGOKBH-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
ethyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
Database Links
ChEMBL Ligand CHEMBL286594
GtoPdb PubChem SID 178101179
PubChem CID 5311418
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