77D
Summary
| Name: | 2-[(2-fluoro-4-iodophenyl)amino]-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepine-3-carboxamide |
| Formula: | C22 H26 F I N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 556.435 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(2-fluoro-4-iodophenyl)amino]-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepine-3-carboxamide |
| OpenEye OEToolkits | 1.7.2 | 2-[(2-fluoranyl-4-iodanyl-phenyl)amino]-5,5-dimethyl-8-oxidanylidene-N-[(3R)-piperidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Ic1ccc(c(F)c1)Nc2sc4C(=O)NCC(Cc4c2C(=O)NC3CCCNC3)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C22H26FIN4O2S/c1-22(2)9-14-17(19(29)27-13-4-3-7-25-10-13)21(31-18(14)20(30)26-11-22)28-16-6-5-12(24)8-15(16)23/h5-6,8,13,25,28H,3-4,7,9-11H2,1-2H3,(H,26,30)(H,27,29)/t13-/m1/s1 |
| InChIKey | InChI | 1.03 | YSSBOOQPHTZACI-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N[C@@H]4CCCNC4)c2C1 |
| SMILES | CACTVS | 3.370 | CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N[CH]4CCCNC4)c2C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC1(Cc2c(c(sc2C(=O)NC1)Nc3ccc(cc3F)I)C(=O)N[C@@H]4CCCNC4)C |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC1(Cc2c(c(sc2C(=O)NC1)Nc3ccc(cc3F)I)C(=O)NC4CCCNC4)C |
