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A1DB5

Summary
Name:(3R)-3-{2-oxo-2-[7-(trifluoromethyl)-3,4-dihydro-1,5-benzoxazepin-5(2H)-yl]ethyl}-2-benzofuran-1(3H)-one
Formula:C20 H16 F3 N O4
Formal charge:0
Formula weight:391.341 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(3R)-3-{2-oxo-2-[7-(trifluoromethyl)-3,4-dihydro-1,5-benzoxazepin-5(2H)-yl]ethyl}-2-benzofuran-1(3H)-one
OpenEye OEToolkits3.1.0.0(3~{R})-3-[2-oxidanylidene-2-[7-(trifluoromethyl)-3,4-dihydro-2~{H}-1,5-benzoxazepin-5-yl]ethyl]-3~{H}-2-benzofuran-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52FC(F)(F)c1ccc2OCCCN(c2c1)C(=O)CC1OC(=O)c2ccccc21
InChIInChI1.06InChI=1S/C20H16F3NO4/c21-20(22,23)12-6-7-16-15(10-12)24(8-3-9-27-16)18(25)11-17-13-4-1-2-5-14(13)19(26)28-17/h1-2,4-7,10,17H,3,8-9,11H2/t17-/m1/s1
InChIKeyInChI1.06XWQKXRAPFXXNST-QGZVFWFLSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)c1ccc2OCCCN(C(=O)C[C@H]3OC(=O)c4ccccc34)c2c1
SMILESCACTVS3.385FC(F)(F)c1ccc2OCCCN(C(=O)C[CH]3OC(=O)c4ccccc34)c2c1
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1ccc2c(c1)[C@H](OC2=O)CC(=O)N3CCCOc4c3cc(cc4)C(F)(F)F
SMILESOpenEye OEToolkits3.1.0.0c1ccc2c(c1)C(OC2=O)CC(=O)N3CCCOc4c3cc(cc4)C(F)(F)F

256448

PDB entries from 2026-07-15

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