QTF
Summary
| Name: | (8R)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid |
| Formula: | C18 H16 F2 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 358.342 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8R)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (8~{R})-8-fluoranyl-6-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1(F)CN(CC21CCC2)c1ncnc2[NH]c3cc(F)ccc3c12 |
| InChI | InChI | 1.03 | InChI=1S/C18H16F2N4O2/c19-10-2-3-11-12(6-10)23-14-13(11)15(22-9-21-14)24-7-17(4-1-5-17)18(20,8-24)16(25)26/h2-3,6,9H,1,4-5,7-8H2,(H,25,26)(H,21,22,23)/t18-/m1/s1 |
| InChIKey | InChI | 1.03 | GUQNCACKKADRCK-GOSISDBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@]1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c34 |
| SMILES | CACTVS | 3.385 | OC(=O)[C]1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4C[C@](C5(C4)CCC5)(C(=O)O)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC5(CCC5)C(C4)(C(=O)O)F |
