A1L3B
Summary
| Name: | 4-[(2~{S})-1-[[(~{R})-[(3~{S})-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-3-yl]-phenyl-methyl]amino]propan-2-yl]benzenecarbonitrile |
| Formula: | C28 H28 N6 O |
| Formal charge: | 0 |
| Formula weight: | 464.562 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(2~{S})-1-[[(~{R})-[(3~{S})-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-3-yl]-phenyl-methyl]amino]propan-2-yl]benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H28N6O/c1-19(21-10-8-20(13-29)9-11-21)14-31-27(22-6-4-3-5-7-22)26-17-30-25-12-23(15-32-28(25)35-26)24-16-33-34(2)18-24/h3-12,15-16,18-19,26-27,30-31H,14,17H2,1-2H3/t19-,26+,27-/m1/s1 |
| InChIKey | InChI | 1.06 | CMLDQXRCCGCFFB-PGMDNKBISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CN[C@@H]([C@@H]1CNc2cc(cnc2O1)c3cnn(C)c3)c4ccccc4)c5ccc(cc5)C#N |
| SMILES | CACTVS | 3.385 | C[CH](CN[CH]([CH]1CNc2cc(cnc2O1)c3cnn(C)c3)c4ccccc4)c5ccc(cc5)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](CN[C@H](c1ccccc1)[C@@H]2CNc3cc(cnc3O2)c4cnn(c4)C)c5ccc(cc5)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CNC(c1ccccc1)C2CNc3cc(cnc3O2)c4cnn(c4)C)c5ccc(cc5)C#N |
