R8Z
Summary
| Name: | (3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)(methyl)amino]-1lambda~6~-thiane-1,1-dione |
| Formula: | C16 H17 F N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 348.395 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)(methyl)amino]-1lambda~6~-thiane-1,1-dione |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(3~{R})-1,1-bis(oxidanylidene)thian-3-yl]-7-fluoranyl-~{N}-methyl-9~{H}-pyrimido[4,5-b]indol-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S1(=O)CCCC(C1)N(C)c1ncnc2[NH]c3cc(F)ccc3c21 |
| InChI | InChI | 1.06 | InChI=1S/C16H17FN4O2S/c1-21(11-3-2-6-24(22,23)8-11)16-14-12-5-4-10(17)7-13(12)20-15(14)18-9-19-16/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,18,19,20)/t11-/m1/s1 |
| InChIKey | InChI | 1.06 | FUQOCUYHHLENJU-LLVKDONJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN([C@@H]1CCC[S](=O)(=O)C1)c2ncnc3[nH]c4cc(F)ccc4c23 |
| SMILES | CACTVS | 3.385 | CN([CH]1CCC[S](=O)(=O)C1)c2ncnc3[nH]c4cc(F)ccc4c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(c1c2c3ccc(cc3[nH]c2ncn1)F)[C@@H]4CCCS(=O)(=O)C4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(c1c2c3ccc(cc3[nH]c2ncn1)F)C4CCCS(=O)(=O)C4 |
