A1BJO
Summary
| Name: | (3S)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]piperidine-2,6-dione |
| Formula: | C15 H12 F N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 313.286 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]piperidine-2,6-dione |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-3-[(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]piperidine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NC(=O)CCC1Nc1ncnc2[NH]c3cc(F)ccc3c12 |
| InChI | InChI | 1.06 | InChI=1S/C15H12FN5O2/c16-7-1-2-8-10(5-7)20-14-12(8)13(17-6-18-14)19-9-3-4-11(22)21-15(9)23/h1-2,5-6,9H,3-4H2,(H,21,22,23)(H2,17,18,19,20)/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | ZCLGDCWRIWCLGU-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc2c([nH]c3ncnc(N[C@H]4CCC(=O)NC4=O)c23)c1 |
| SMILES | CACTVS | 3.385 | Fc1ccc2c([nH]c3ncnc(N[CH]4CCC(=O)NC4=O)c23)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N[C@H]4CCC(=O)NC4=O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1F)[nH]c3c2c(ncn3)NC4CCC(=O)NC4=O |
