Y81

4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one

Created:	2015-03-10
Last modified:	2016-01-13

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1 entries where Y81 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	18

2D diagram of Y81

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Chemical Component Summary
Name	4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one
Systematic Name (OpenEye OEToolkits)	4-(5-phenylpyridin-3-yl)carbonyl-1,3-dihydroquinoxalin-2-one
Formula	C₂₀ H₁₅ N₃ O₂
Molecular Weight	329.352
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CC(Nc2c1cccc2)=O)c3cncc(c3)c4ccccc4
SMILES	CACTVS	3.385	O=C1CN(C(=O)c2cncc(c2)c3ccccc3)c4ccccc4N1
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)c2cc(cnc2)C(=O)N3CC(=O)Nc4c3cccc4
Canonical SMILES	CACTVS	3.385	O=C1CN(C(=O)c2cncc(c2)c3ccccc3)c4ccccc4N1
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)c2cc(cnc2)C(=O)N3CC(=O)Nc4c3cccc4
InChI	InChI	1.03	InChI=1S/C20H15N3O2/c24-19-13-23(18-9-5-4-8-17(18)22-19)20(25)16-10-15(11-21-12-16)14-6-2-1-3-7-14/h1-12H,13H2,(H,22,24)
InChIKey	InChI	1.03	JAGBWIHWQBQGAX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	105539824
ChEMBL	CHEMBL3589485

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.