HMD
Summary
| Name: | 4-(5-AMINO-4-OXO-4H-PYRAZOL-3-YL)-2-BROMO-4,5,6,7-TETRAHYDRO-3AH-PYRROLO[2,3-C]AZEPIN-8-ONE |
| Synonyms: | HYMENIALDISINE |
| Formula: | C11 H10 Br N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 324.133 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3aR,4S)-4-(2-amino-4-oxo-4H-imidazol-5-yl)-2-bromo-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(3aH)-one |
| OpenEye OEToolkits | 1.5.0 | 4-(2-amino-5-oxo-imidazol-4-yl)-2-bromo-4,5,6,7-tetrahydro-3aH-pyrrolo[2,3-c]azepin-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1N=C(N=C1C3CCNC(=O)C2=NC(Br)=CC23)N |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=NC(=O)C(=N1)[C@H]2CCNC(=O)C3=NC(=C[C@@H]23)Br |
| SMILES | CACTVS | 3.341 | NC1=NC(=O)C(=N1)[CH]2CCNC(=O)C3=NC(=C[CH]23)Br |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1CNC(=O)C2=NC(=CC2C1C3=NC(=NC3=O)N)Br |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1CNC(=O)C2=NC(=CC2C1C3=NC(=NC3=O)N)Br |
| InChI | InChI | 1.03 | InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3-5H,1-2H2,(H,14,18)(H2,13,17,19)/t4-,5-/m0/s1 |
| InChIKey | InChI | 1.03 | QPCBNXNDVYOBIP-WHFBIAKZSA-N |
