R0A
Summary
| Name: | [(6S)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid |
| Formula: | C19 H19 F N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 370.378 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(6S)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[(6~{S})-8-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc2c3c([NH]c2c1)ncnc3N1CC2(CCC2)OC(C1)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H19FN4O3/c20-11-2-3-13-14(6-11)23-17-16(13)18(22-10-21-17)24-8-12(7-15(25)26)27-19(9-24)4-1-5-19/h2-3,6,10,12H,1,4-5,7-9H2,(H,25,26)(H,21,22,23)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | HVBAXYAKMOCXCC-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@H]1CN(CC2(CCC2)O1)c3ncnc4[nH]c5cc(F)ccc5c34 |
| SMILES | CACTVS | 3.385 | OC(=O)C[CH]1CN(CC2(CCC2)O1)c3ncnc4[nH]c5cc(F)ccc5c34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4C[C@@H](OC5(C4)CCC5)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC(OC5(C4)CCC5)CC(=O)O |
