1I0
Summary
| Name: | 3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclopenta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcyclohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one |
| Formula: | C28 H32 Cl N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 550.052 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclopenta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcyclohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one |
| OpenEye OEToolkits | 2.0.7 | 3-[2-[(4~{a}~{R},7~{a}~{R})-3,4~{a},5,6,7,7~{a}-hexahydro-2~{H}-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloranylpyridin-3-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4~{H}-1,2,4-oxadiazol-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1CCC(CC1)Cn1c2c(nc(cc2nc1N1CCOC2CCCC21)C=1NC(=O)ON=1)c1cc(Cl)cnc1 |
| InChI | InChI | 1.03 | InChI=1S/C28H32ClN7O3/c1-16-5-7-17(8-6-16)15-36-25-20(32-27(36)35-9-10-38-23-4-2-3-22(23)35)12-21(26-33-28(37)39-34-26)31-24(25)18-11-19(29)14-30-13-18/h11-14,16-17,22-23H,2-10,15H2,1H3,(H,33,34,37)/t16-,17-,22-,23-/m1/s1 |
| InChIKey | InChI | 1.03 | FDBWTMMKIZGUEZ-IEGYKGNPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CC[C@H](CC1)Cn2c(nc3cc(nc(c4cncc(Cl)c4)c23)C5=NOC(=O)N5)N6CCO[C@@H]7CCC[C@@H]67 |
| SMILES | CACTVS | 3.385 | C[CH]1CC[CH](CC1)Cn2c(nc3cc(nc(c4cncc(Cl)c4)c23)C5=NOC(=O)N5)N6CCO[CH]7CCC[CH]67 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1CCC(CC1)Cn2c3c(cc(nc3c4cc(cnc4)Cl)C5=NOC(=O)N5)nc2N6CCO[C@H]7[C@H]6CCC7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCC(CC1)Cn2c3c(cc(nc3c4cc(cnc4)Cl)C5=NOC(=O)N5)nc2N6CCOC7C6CCC7 |
