X82
Summary
| Name: | (2E)-1-[(3aR,8aS)-2-[(5R)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one |
| Formula: | C25 H28 F3 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 503.517 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-1-[(3aR,8aS)-2-[(5R)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one |
| OpenEye OEToolkits | 2.0.7 | (~{E})-1-[(3~{a}~{S},8~{a}~{R})-2-[[(5~{R})-4,5,6,7-tetrahydro-1~{H}-benzotriazol-5-yl]carbonyl]-1,3,3~{a},4,5,7,8,8~{a}-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethyloxy)phenyl]prop-2-en-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)Oc1ccc(cc1)/C=C/C(=O)N1CCC2CN(CC2CC1)C(=O)C1CCc2[NH]nnc2C1 |
| InChI | InChI | 1.06 | InChI=1S/C25H28F3N5O3/c26-25(27,28)36-20-5-1-16(2-6-20)3-8-23(34)32-11-9-18-14-33(15-19(18)10-12-32)24(35)17-4-7-21-22(13-17)30-31-29-21/h1-3,5-6,8,17-19H,4,7,9-15H2,(H,29,30,31) |
| InChIKey | InChI | 1.06 | VTBKQXLQPRMVAZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)Oc1ccc(/C=C/C(=O)N2CC[C@H]3CN(C[C@H]3CC2)C(=O)[C@@H]4CCc5[nH]nnc5C4)cc1 |
| SMILES | CACTVS | 3.385 | FC(F)(F)Oc1ccc(C=CC(=O)N2CC[CH]3CN(C[CH]3CC2)C(=O)[CH]4CCc5[nH]nnc5C4)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1/C=C/C(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)[C@@H]4CCc5c(nn[nH]5)C4)OC(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C=CC(=O)N2CCC3CN(CC3CC2)C(=O)C4CCc5c(nn[nH]5)C4)OC(F)(F)F |
