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1F6

Summary
Name:(3Z)-3-{[(2-methoxyethyl)amino]methylidene}-1-methyl-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
Formula:C21 H20 F3 N3 O3
Formal charge:0
Formula weight:419.397 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3Z)-3-{[(2-methoxyethyl)amino]methylidene}-1-methyl-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
OpenEye OEToolkits1.7.6(3Z)-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c3ccc1c(N(C(=O)/C(C(=O)N1C)=C\NCCOC)c2ccccc2)c3
InChIInChI1.03InChI=1S/C21H20F3N3O3/c1-26-17-9-8-14(21(22,23)24)12-18(17)27(15-6-4-3-5-7-15)20(29)16(19(26)28)13-25-10-11-30-2/h3-9,12-13,25H,10-11H2,1-2H3/b16-13-
InChIKeyInChI1.03ZVVPSWCRCLQQOH-SSZFMOIBSA-N
SMILES_CANONICALCACTVS3.370COCCN\C=C/1C(=O)N(C)c2ccc(cc2N(C/1=O)c3ccccc3)C(F)(F)F
SMILESCACTVS3.370COCCNC=C1C(=O)N(C)c2ccc(cc2N(C1=O)c3ccccc3)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.7.6CN1c2ccc(cc2N(C(=O)/C(=C\NCCOC)/C1=O)c3ccccc3)C(F)(F)F
SMILESOpenEye OEToolkits1.7.6CN1c2ccc(cc2N(C(=O)C(=CNCCOC)C1=O)c3ccccc3)C(F)(F)F

223532

PDB entries from 2024-08-07

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