4L9
Summary
| Name: | N~2~-[(3,5-difluorophenyl)acetyl]-N-[(3S,7R)-1-methyl-2-oxo-7-phenyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-L-alaninamide |
| Formula: | C24 H25 F2 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 441.47 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-[(3,5-difluorophenyl)acetyl]-N-[(3S,7R)-1-methyl-2-oxo-7-phenyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-L-alaninamide |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-[2-[3,5-bis(fluoranyl)phenyl]ethanoylamino]-N-[(2R,6S)-1-methyl-7-oxidanylidene-2-phenyl-5,6-dihydro-2H-azepin-6-yl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C(=O)NC1CC=CC(N(C1=O)C)c2ccccc2)NC(Cc3cc(cc(F)c3)F)=O |
| InChI | InChI | 1.03 | InChI=1S/C24H25F2N3O3/c1-15(27-22(30)13-16-11-18(25)14-19(26)12-16)23(31)28-20-9-6-10-21(29(2)24(20)32)17-7-4-3-5-8-17/h3-8,10-12,14-15,20-21H,9,13H2,1-2H3,(H,27,30)(H,28,31)/t15-,20-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | XGCLGFYBNGRVHO-ONGXBYRLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]2CC=C[C@@H](N(C)C2=O)c3ccccc3 |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[CH]2CC=C[CH](N(C)C2=O)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H](C(=O)N[C@H]1CC=C[C@@H](N(C1=O)C)c2ccccc2)NC(=O)Cc3cc(cc(c3)F)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C(=O)NC1CC=CC(N(C1=O)C)c2ccccc2)NC(=O)Cc3cc(cc(c3)F)F |
