RD6
Summary
| Name: | (8S)-6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid |
| Formula: | C18 H16 Br F N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 419.248 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8S)-6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (8~{S})-6-(7-bromanyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-8-fluoranyl-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(Br)ccc3c12 |
| InChI | InChI | 1.06 | InChI=1S/C18H16BrFN4O2/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-/m0/s1 |
| InChIKey | InChI | 1.06 | RIJVOOFUJLZCSA-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@]1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(Br)ccc5c34 |
| SMILES | CACTVS | 3.385 | OC(=O)[C]1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(Br)ccc5c34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1Br)[nH]c3c2c(ncn3)N4C[C@@](C5(C4)CCC5)(C(=O)O)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1Br)[nH]c3c2c(ncn3)N4CC5(CCC5)C(C4)(C(=O)O)F |
