R8R
Summary
| Name: | (5R)-7-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-7-azaspiro[3.5]nonane-5-carboxylic acid |
| Formula: | C19 H19 F N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 354.378 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5R)-7-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-7-azaspiro[3.5]nonane-5-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (9~{R})-7-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-7-azaspiro[3.5]nonane-9-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1CN(CCC21CCC2)c1ncnc2[NH]c3cc(F)ccc3c21 |
| InChI | InChI | 1.06 | InChI=1S/C19H19FN4O2/c20-11-2-3-12-14(8-11)23-16-15(12)17(22-10-21-16)24-7-6-19(4-1-5-19)13(9-24)18(25)26/h2-3,8,10,13H,1,4-7,9H2,(H,25,26)(H,21,22,23)/t13-/m1/s1 |
| InChIKey | InChI | 1.06 | BNVOKYLFRJDXFX-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1CN(CCC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c34 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1CN(CCC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC5(CCC5)[C@H](C4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC5(CCC5)C(C4)C(=O)O |
