QIO
Summary
| Name: | (2R)-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic acid |
| Formula: | C17 H17 F N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 344.34 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[(3~{R})-1-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]-2-oxidanyl-ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(O)C1CCCN(C1)c1ncnc2[NH]c3cc(F)ccc3c12 |
| InChI | InChI | 1.03 | InChI=1S/C17H17FN4O3/c18-10-3-4-11-12(6-10)21-15-13(11)16(20-8-19-15)22-5-1-2-9(7-22)14(23)17(24)25/h3-4,6,8-9,14,23H,1-2,5,7H2,(H,24,25)(H,19,20,21)/t9-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | ILIKJSAPLUUPEN-YMTOWFKASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]([C@@H]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23)C(O)=O |
| SMILES | CACTVS | 3.385 | O[CH]([CH]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC[C@H](C4)[C@H](C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCCC(C4)C(C(=O)O)O |
