N9C
Summary
| Name: | 4,4,4-tris(fluoranyl)-N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxidanylidene-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxidanylidene-propan-2-yl]butanamide |
| Synonyms: | Crenigacestat |
| Formula: | C22 H23 F3 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 464.438 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4,4,4-tris(fluoranyl)-~{N}-[(2~{S})-1-[[(7~{S})-5-(2-hydroxyethyl)-6-oxidanylidene-7~{H}-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxidanylidene-propan-2-yl]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1 |
| InChIKey | InChI | 1.06 | YCBAQKQAINQRFW-UGSOOPFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ncccc2c3ccccc13 |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)CCC(F)(F)F)C(=O)N[CH]1C(=O)N(CCO)c2ncccc2c3ccccc13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)N[C@H]1c2ccccc2-c3cccnc3N(C1=O)CCO)NC(=O)CCC(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)NC1c2ccccc2-c3cccnc3N(C1=O)CCO)NC(=O)CCC(F)(F)F |
