FSN
Summary
| Name: | (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE |
| Formula: | C23 H24 F N4 O2 |
| Formal charge: | 1 |
| Formula weight: | 407.461 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | amino{4-[(3aS,4R,8aS,8bR)-2-(4-fluorobenzyl)-1,3-dioxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]phenyl}methaniminium |
| OpenEye OEToolkits | 1.5.0 | [[4-[(3aS,4R,5S,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]phenyl]-amino-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Fc1ccc(cc1)CN2C(=O)C5C(C2=O)C3N(CCC3)C5c4ccc(C(=[NH2+])\N)cc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=[NH2+])c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@@H]4CCCN24)C(=O)N(Cc5ccc(F)cc5)C3=O |
| SMILES | CACTVS | 3.341 | NC(=[NH2+])c1ccc(cc1)[CH]2[CH]3[CH]([CH]4CCCN24)C(=O)N(Cc5ccc(F)cc5)C3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CN2C(=O)[C@H]3[C@@H]4CCC[N@@]4[C@H]([C@H]3C2=O)c5ccc(cc5)C(=[NH2+])N)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CN2C(=O)C3C4CCCN4C(C3C2=O)c5ccc(cc5)C(=[NH2+])N)F |
| InChI | InChI | 1.03 | InChI=1S/C23H23FN4O2/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26/h3-10,17-20H,1-2,11-12H2,(H3,25,26)/p+1/t17-,18-,19-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | GJYCQHGTXMVIBG-MUGJNUQGSA-O |
