LJY

4-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methoxybenzonitrile

Created:	2019-02-27
Last modified:	2019-06-26

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1 entries where LJY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	12

2D diagram of LJY

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Chemical Component Summary
Name	4-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methoxybenzonitrile
Systematic Name (OpenEye OEToolkits)	4-[(6-chloranyl-2-oxidanylidene-1~{H}-quinolin-3-yl)methylamino]-2-methoxy-benzenecarbonitrile
Formula	C₁₈ H₁₄ Cl N₃ O₂
Molecular Weight	339.776
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc3c(ccc(NCC=2C(Nc1ccc(Cl)cc1C=2)=O)c3)C#N
SMILES	CACTVS	3.385	COc1cc(NCC2=Cc3cc(Cl)ccc3NC2=O)ccc1C#N
SMILES	OpenEye OEToolkits	2.0.7	COc1cc(ccc1C#N)NCC2=Cc3cc(ccc3NC2=O)Cl
Canonical SMILES	CACTVS	3.385	COc1cc(NCC2=Cc3cc(Cl)ccc3NC2=O)ccc1C#N
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1cc(ccc1C#N)NCC2=Cc3cc(ccc3NC2=O)Cl
InChI	InChI	1.03	InChI=1S/C18H14ClN3O2/c1-24-17-8-15(4-2-11(17)9-20)21-10-13-6-12-7-14(19)3-5-16(12)22-18(13)23/h2-8,21H,10H2,1H3,(H,22,23)
InChIKey	InChI	1.03	DHTDEOJRSYUVPD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	118955625

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