QKC
Summary
| Name: | 7-fluoro-4-[(3R)-3-(methanesulfonyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indole |
| 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 | 7-fluoro-4-[(3R)-3-(methanesulfonyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indole |
| OpenEye OEToolkits | 2.0.7 | 7-fluoranyl-4-[(3~{R})-3-methylsulfonylpiperidin-1-yl]-9~{H}-pyrimido[4,5-b]indole |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CS(=O)(=O)C1CCCN(C1)c1ncnc2[NH]c3cc(F)ccc3c12 |
| InChI | InChI | 1.03 | InChI=1S/C16H17FN4O2S/c1-24(22,23)11-3-2-6-21(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 | 1.03 | VROCEIAKWXKTQX-LLVKDONJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)[C@@H]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)[CH]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)[C@@H]1CCCN(C1)c2c3c4ccc(cc4[nH]c3ncn2)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)C1CCCN(C1)c2c3c4ccc(cc4[nH]c3ncn2)F |
