DWP
Summary
| Name: | (6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile |
| Formula: | C21 H22 N4 O |
| Formal charge: | 0 |
| Formula weight: | 346.426 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile |
| OpenEye OEToolkits | 2.0.6 | (6~{a}~{S},7~{S},9~{R},10~{a}~{S})-7,10~{a}-dimethyl-8-oxidanylidene-2-phenylazanyl-5,6,6~{a},7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2Cc1cnc(nc1C3(CC(C(C(C23)C)=O)C#N)C)Nc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C21H22N4O/c1-13-17-9-8-14-12-23-20(24-16-6-4-3-5-7-16)25-19(14)21(17,2)10-15(11-22)18(13)26/h3-7,12-13,15,17H,8-10H2,1-2H3,(H,23,24,25)/t13-,15+,17-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | DXKZYIZYBKRROL-IRYHUZONSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@@]2(C)C[C@H](C#N)C1=O |
| SMILES | CACTVS | 3.385 | C[CH]1[CH]2CCc3cnc(Nc4ccccc4)nc3[C]2(C)C[CH](C#N)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(C[C@@H](C1=O)C#N)C)Nc4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1C2CCc3cnc(nc3C2(CC(C1=O)C#N)C)Nc4ccccc4 |
