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Summary Geometry Related PDB entries

A1EVT

Summary

Name:	(3~{R})-7-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one
Formula:	C28 H27 F4 N O3
Formal charge:	0
Formula weight:	501.512 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{R})-7-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H27F4NO3/c1-35-12-13-36-18-25-16-22-7-2-21(14-19-5-10-24(29)11-6-19)15-26(22)27(34)33(25)17-20-3-8-23(9-4-20)28(30,31)32/h2-11,15,25H,12-14,16-18H2,1H3/t25-/m1/s1
InChIKey	InChI	1.06	CHTLURKEBFLEOZ-RUZDIDTESA-N
SMILES_CANONICAL	CACTVS	3.385	COCCOC[C@H]1Cc2ccc(Cc3ccc(F)cc3)cc2C(=O)N1Cc4ccc(cc4)C(F)(F)F
SMILES	CACTVS	3.385	COCCOC[CH]1Cc2ccc(Cc3ccc(F)cc3)cc2C(=O)N1Cc4ccc(cc4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COCCOC[C@H]1Cc2ccc(cc2C(=O)N1Cc3ccc(cc3)C(F)(F)F)Cc4ccc(cc4)F
SMILES	OpenEye OEToolkits	2.0.7	COCCOCC1Cc2ccc(cc2C(=O)N1Cc3ccc(cc3)C(F)(F)F)Cc4ccc(cc4)F

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