RT5
Summary
| Name: | (8S)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid |
| Formula: | C18 H17 F2 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 373.357 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8S)-6-(2-amino-7-fluoro-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-(2-azanyl-7-fluoranyl-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)c1nc(N)nc2[NH]c3cc(F)ccc3c12 |
| InChI | InChI | 1.06 | InChI=1S/C18H17F2N5O2/c19-9-2-3-10-11(6-9)22-13-12(10)14(24-16(21)23-13)25-7-17(4-1-5-17)18(20,8-25)15(26)27/h2-3,6H,1,4-5,7-8H2,(H,26,27)(H3,21,22,23,24)/t18-/m0/s1 |
| InChIKey | InChI | 1.06 | CDBGIGRGQZLBAF-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc2[nH]c3cc(F)ccc3c2c(n1)N4CC5(CCC5)[C@](F)(C4)C(O)=O |
| SMILES | CACTVS | 3.385 | Nc1nc2[nH]c3cc(F)ccc3c2c(n1)N4CC5(CCC5)[C](F)(C4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(nc(n3)N)N4C[C@@](C5(C4)CCC5)(C(=O)O)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(nc(n3)N)N4CC5(CCC5)C(C4)(C(=O)O)F |
