NYJ

4,5-dimethyl-3-phenylisoquinolin-1(2H)-one

Created:	2014-08-08
Last modified:	2015-07-29

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1 entries where NYJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	12

2D diagram of NYJ

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Chemical Component Summary
Name	4,5-dimethyl-3-phenylisoquinolin-1(2H)-one
Systematic Name (OpenEye OEToolkits)	4,5-dimethyl-3-phenyl-2H-isoquinolin-1-one
Formula	C₁₇ H₁₅ N O
Molecular Weight	249.307
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2c3cccc(c3C(=C(c1ccccc1)N2)C)C
SMILES	CACTVS	3.385	Cc1cccc2C(=O)NC(=C(C)c12)c3ccccc3
SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc2c1C(=C(NC2=O)c3ccccc3)C
Canonical SMILES	CACTVS	3.385	Cc1cccc2C(=O)NC(=C(C)c12)c3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc2c1C(=C(NC2=O)c3ccccc3)C
InChI	InChI	1.03	InChI=1S/C17H15NO/c1-11-7-6-10-14-15(11)12(2)16(18-17(14)19)13-8-4-3-5-9-13/h3-10H,1-2H3,(H,18,19)
InChIKey	InChI	1.03	GRSACGLQNOTJPL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	76281254

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