RGF
Summary
| Name: | (8S)-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid |
| Formula: | C18 H17 F N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 340.352 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8S)-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~{S})-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)C1CN(CC21CCC2)c1ncnc2[NH]c3cc(F)ccc3c12 |
| InChI | InChI | 1.06 | InChI=1S/C18H17FN4O2/c19-10-2-3-11-13(6-10)22-15-14(11)16(21-9-20-15)23-7-12(17(24)25)18(8-23)4-1-5-18/h2-3,6,9,12H,1,4-5,7-8H2,(H,24,25)(H,20,21,22)/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | RJMONMRVOQBIPJ-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1CN(CC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c34 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1CN(CC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4C[C@H](C5(C4)CCC5)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC(C5(C4)CCC5)C(=O)O |
