3WE
Summary
| Name: | (2E,3aR,14aS)-9-bromo-2-imino-1,2,3,5,6,14a-hexahydro-4H,8H-imidazo[4',5':5,6]pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-8-one |
| Formula: | C15 H14 Br N5 O |
| Formal charge: | 0 |
| Formula weight: | 360.209 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E,3aR,14aS)-9-bromo-2-imino-1,2,3,5,6,14a-hexahydro-4H,8H-imidazo[4',5':5,6]pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc2c1ccccc1n3c2C(=O)N5C4(NC(=[N@H])NC34)CCC5 |
| InChI | InChI | 1.03 | InChI=1S/C15H14BrN5O/c16-10-8-4-1-2-5-9(8)21-11(10)12(22)20-7-3-6-15(20)13(21)18-14(17)19-15/h1-2,4-5,13H,3,6-7H2,(H3,17,18,19)/t13-,15+/m0/s1 |
| InChIKey | InChI | 1.03 | STFYSQROIBDKFP-DZGCQCFKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Brc1c2ccccc2n3[C@@H]4NC(=N)N[C@@]45CCCN5C(=O)c13 |
| SMILES | CACTVS | 3.385 | Brc1c2ccccc2n3[CH]4NC(=N)N[C]45CCCN5C(=O)c13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C/1\N[C@@H]2[C@@]3(N1)CCCN3C(=O)c4n2c5ccccc5c4Br |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)c(c3n2C4C5(CCCN5C3=O)NC(=N)N4)Br |
