I21
Summary
| Name: | 2-[(5R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile |
| Formula: | C34 H27 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 525.596 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[(5R,12Z,14E)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | N#Cc5ccccc5c3cc4C(=O)N=C(c1ccccc1)C=Cc2cccc(c2)CC(N)(C(=O)OCc(c3)c4)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@]1(N)Cc2cccc(\C=C/C(=NC(=O)c3cc(COC1=O)cc(c3)c4ccccc4C#N)c5ccccc5)c2 |
| SMILES | CACTVS | 3.341 | C[C]1(N)Cc2cccc(C=CC(=NC(=O)c3cc(COC1=O)cc(c3)c4ccccc4C#N)c5ccccc5)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]1(Cc2cccc(c2)C=CC(=NC(=O)c3cc(cc(c3)c4ccccc4C#N)COC1=O)c5ccccc5)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(Cc2cccc(c2)C=CC(=NC(=O)c3cc(cc(c3)c4ccccc4C#N)COC1=O)c5ccccc5)N |
| InChI | InChI | 1.03 | InChI=1S/C34H27N3O3/c1-34(36)20-24-9-7-8-23(16-24)14-15-31(26-10-3-2-4-11-26)37-32(38)29-18-25(22-40-33(34)39)17-28(19-29)30-13-6-5-12-27(30)21-35/h2-19H,20,22,36H2,1H3/t34-/m1/s1 |
| InChIKey | InChI | 1.03 | GWSQLGYWQZHSHS-UUWRZZSWSA-N |
