9XE

7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]-1~{H}-quinolin-4-one

Created:	2017-07-25
Last modified:	2018-02-28

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1 entries where 9XE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	18

2D diagram of 9XE

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Chemical Component Summary
Name	7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]-1~{H}-quinolin-4-one
Systematic Name (OpenEye OEToolkits)	7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]-1~{H}-quinolin-4-one
Formula	C₂₃ H₁₇ F₃ N₂ O₃
Molecular Weight	426.388
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc2c(NC(=C(C)C2=O)c3cncc(c3)c4ccc(OC(F)(F)F)cc4)c1
SMILES	OpenEye OEToolkits	2.0.6	CC1=C(Nc2cc(ccc2C1=O)OC)c3cc(cnc3)c4ccc(cc4)OC(F)(F)F
Canonical SMILES	CACTVS	3.385	COc1ccc2c(NC(=C(C)C2=O)c3cncc(c3)c4ccc(OC(F)(F)F)cc4)c1
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC1=C(Nc2cc(ccc2C1=O)OC)c3cc(cnc3)c4ccc(cc4)OC(F)(F)F
InChI	InChI	1.03	InChI=1S/C23H17F3N2O3/c1-13-21(28-20-10-18(30-2)7-8-19(20)22(13)29)16-9-15(11-27-12-16)14-3-5-17(6-4-14)31-23(24,25)26/h3-12H,1-2H3,(H,28,29)
InChIKey	InChI	1.03	ZZCQNODHORIHJA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	67617600
ChEMBL	CHEMBL3741741

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