R07
Summary
| Name: | 1-[(11S)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione |
| Synonyms: | RO-7 |
| Formula: | C24 H20 F3 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 487.494 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(11S)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione |
| OpenEye OEToolkits | 2.0.6 | 1-[(11~{S})-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxidanyl-3-[(2~{R})-1,1,1-tris(fluoranyl)propan-2-yl]-2~{H}-pyrido[2,1-f][1,2,4]triazine-4,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(=O)C=CN5C(=C1O)C(=O)N(CN5C3c2ccccc2SCc4c3cccc4)C(C(F)(F)F)C |
| InChI | InChI | 1.03 | InChI=1S/C24H20F3N3O3S/c1-14(24(25,26)27)28-13-30(29-11-10-18(31)22(32)21(29)23(28)33)20-16-7-3-2-6-15(16)12-34-19-9-5-4-8-17(19)20/h2-11,14,20,32H,12-13H2,1H3/t14-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | XEOTUHPFOHTFEX-VLIAUNLRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](N1CN([C@H]2c3ccccc3CSc4ccccc24)N5C=CC(=O)C(=C5C1=O)O)C(F)(F)F |
| SMILES | CACTVS | 3.385 | C[CH](N1CN([CH]2c3ccccc3CSc4ccccc24)N5C=CC(=O)C(=C5C1=O)O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](C(F)(F)F)N1CN(N2C=CC(=O)C(=C2C1=O)O)[C@H]3c4ccccc4CSc5c3cccc5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C(F)(F)F)N1CN(N2C=CC(=O)C(=C2C1=O)O)C3c4ccccc4CSc5c3cccc5 |
