9-[[1,1-dimethyl-7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzosilol-4-yl]methyl]-4-(4-fluorophenyl)-2,4-dimethylspiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-[(E)-2-methylsulfonylethenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-carbaldehyde;[(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-yl]methanol
C148H160F5N21O15S2Si — CID 159024572
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC9-[[1,1-dimethyl-7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzosilol-4-yl]methyl]-4-(4-fluorophenyl)-2,4-dimethylspiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-[(E)-2-methylsulfonylethenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-carbaldehyde;[(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-yl]methanol
SMILESCCOc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(/C=C/S(C)(=O)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.CCOc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(C=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.CCOc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(CCS(C)(=O)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.CCOc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1.Cc1cn(-c2ccc(CC3CC4(COC4)CN4C3=NN(C)CC4(C)c3ccc(F)cc3)c3c2[Si](C)(C)CC3)cn1
InChIInChI=1S/C32H40FN5OSi.C30H33FN4O4S.C30H31FN4O4S.C28H29FN4O3.C28H27FN4O3/c1-22-16-37(21-34-22)28-11-6-23(27-12-13-40(4,5)29(27)28)14-24-15-32(19-39-20-32)18-38-30(24)35-36(3)17-31(38,2)25-7-9-26(33)10-8-25;2*1-4-38-27-16-22(5-10-26(27)34-18-21(2)32-20-34)15-23-17-29(11-12-29)19-35-28(23)33-39-30(35,13-14-40(3,36)37)24-6-8-25(31)9-7-24;2*1-3-35-25-13-20(4-9-24(25)32-15-19(2)30-18-32)12-21-14-27(10-11-27)16-33-26(21)31-36-28(33,17-34)22-5-7-23(29)8-6-22/h6-11,16,21,24H,12-15,17-20H2,1-5H3;5-10,15-16,18,20H,4,11-14,17,19H2,1-3H3;5-10,13-16,18,20H,4,11-12,17,19H2,1-3H3;4-9,12-13,15,18,34H,3,10-11,14,16-17H2,1-2H3;4-9,12-13,15,17-18H,3,10-11,14,16H2,1-2H3/b;23-15+;14-13+,23-15+;2*21-12+
InChIKeyJUCVLARHAVLQMH-ZXEADTQYSA-N
MW2660.25 g/mol
LogP25.17
Rot. Bonds31
About 9-[[1,1-dimethyl-7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzosilol-4-yl]methyl]-4-(4-fluorophenyl)-2,4-dimethylspiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-[(E)-2-methylsulfonylethenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-carbaldehyde;[(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-yl]methanol
9-[[1,1-dimethyl-7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzosilol-4-yl]methyl]-4-(4-fluorophenyl)-2,4-dimethylspiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-[(E)-2-methylsulfonylethenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-carbaldehyde;[(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-yl]methanol (PubChem CID 159024572) has the molecular formula C148H160F5N21O15S2Si and a molecular weight of 2660.25 g/mol. Its IUPAC name is 9-[[1,1-dimethyl-7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzosilol-4-yl]methyl]-4-(4-fluorophenyl)-2,4-dimethylspiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-[(E)-2-methylsulfonylethenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-carbaldehyde;[(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-yl]methanol.
Molecular Properties
| Compound Name | 9-[[1,1-dimethyl-7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzosilol-4-yl]methyl]-4-(4-fluorophenyl)-2,4-dimethylspiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-[(E)-2-methylsulfonylethenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-carbaldehyde;[(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-yl]methanol |
|---|---|
| PubChem CID | 159024572 |
| Molecular Formula | C148H160F5N21O15S2Si |
| Molecular Weight | 2660.25 g/mol |
| Exact Mass | 2658.15 |
| IUPAC Name | 9-[[1,1-dimethyl-7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzosilol-4-yl]methyl]-4-(4-fluorophenyl)-2,4-dimethylspiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-[(E)-2-methylsulfonylethenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-carbaldehyde;[(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-yl]methanol |
| SMILES | CCOc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(/C=C/S(C)(=O)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.CCOc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(C=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.CCOc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(CCS(C)(=O)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.CCOc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1.Cc1cn(-c2ccc(CC3CC4(COC4)CN4C3=NN(C)CC4(C)c3ccc(F)cc3)c3c2[Si](C)(C)CC3)cn1 |
| InChI | InChI=1S/C32H40FN5OSi.C30H33FN4O4S.C30H31FN4O4S.C28H29FN4O3.C28H27FN4O3/c1-22-16-37(21-34-22)28-11-6-23(27-12-13-40(4,5)29(27)28)14-24-15-32(19-39-20-32)18-38-30(24)35-36(3)17-31(38,2)25-7-9-26(33)10-8-25;2*1-4-38-27-16-22(5-10-26(27)34-18-21(2)32-20-34)15-23-17-29(11-12-29)19-35-28(23)33-39-30(35,13-14-40(3,36)37)24-6-8-25(31)9-7-24;2*1-3-35-25-13-20(4-9-24(25)32-15-19(2)30-18-32)12-21-14-27(10-11-27)16-33-26(21)31-36-28(33,17-34)22-5-7-23(29)8-6-22/h6-11,16,21,24H,12-15,17-20H2,1-5H3;5-10,15-16,18,20H,4,11-14,17,19H2,1-3H3;5-10,13-16,18,20H,4,11-12,17,19H2,1-3H3;4-9,12-13,15,18,34H,3,10-11,14,16-17H2,1-2H3;4-9,12-13,15,17-18H,3,10-11,14,16H2,1-2H3/b;23-15+;14-13+,23-15+;2*21-12+ |
| InChIKey | JUCVLARHAVLQMH-ZXEADTQYSA-N |
| XLogP | 25.17 |
| TPSA | 358.99 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 192 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2660.25 |
| LogP ≤ 5 | 25.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 36 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 9-[[1,1-dimethyl-7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzosilol-4-yl]methyl]-4-(4-fluorophenyl)-2,4-dimethylspiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-[(E)-2-methylsulfonylethenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-carbaldehyde;[(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-yl]methanol?
The IUPAC name of 9-[[1,1-dimethyl-7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzosilol-4-yl]methyl]-4-(4-fluorophenyl)-2,4-dimethylspiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-[(E)-2-methylsulfonylethenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-carbaldehyde;[(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-yl]methanol (CID 159024572) is 9-[[1,1-dimethyl-7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzosilol-4-yl]methyl]-4-(4-fluorophenyl)-2,4-dimethylspiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-[(E)-2-methylsulfonylethenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-carbaldehyde;[(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-yl]methanol.
What is the SMILES notation for 9-[[1,1-dimethyl-7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzosilol-4-yl]methyl]-4-(4-fluorophenyl)-2,4-dimethylspiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-[(E)-2-methylsulfonylethenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-carbaldehyde;[(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-yl]methanol?
The canonical SMILES for 9-[[1,1-dimethyl-7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzosilol-4-yl]methyl]-4-(4-fluorophenyl)-2,4-dimethylspiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-[(E)-2-methylsulfonylethenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-carbaldehyde;[(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-yl]methanol is CCOc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(/C=C/S(C)(=O)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.CCOc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(C=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.CCOc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(CCS(C)(=O)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.CCOc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1.Cc1cn(-c2ccc(CC3CC4(COC4)CN4C3=NN(C)CC4(C)c3ccc(F)cc3)c3c2[Si](C)(C)CC3)cn1.
What is the InChIKey of 9-[[1,1-dimethyl-7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzosilol-4-yl]methyl]-4-(4-fluorophenyl)-2,4-dimethylspiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-[(E)-2-methylsulfonylethenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-carbaldehyde;[(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-yl]methanol?
The InChIKey is JUCVLARHAVLQMH-ZXEADTQYSA-N. The full InChI is InChI=1S/C32H40FN5OSi.C30H33FN4O4S.C30H31FN4O4S.C28H29FN4O3.C28H27FN4O3/c1-22-16-37(21-34-22)28-11-6-23(27-12-13-40(4,5)29(27)28)14-24-15-32(19-39-20-32)18-38-30(24)35-36(3)17-31(38,2)25-7-9-26(33)10-8-25;2*1-4-38-27-16-22(5-10-26(27)34-18-21(2)32-20-34)15-23-17-29(11-12-29)19-35-28(23)33-39-30(35,13-14-40(3,36)37)24-6-8-25(31)9-7-24;2*1-3-35-25-13-20(4-9-24(25)32-15-19(2)30-18-32)12-21-14-27(10-11-27)16-33-26(21)31-36-28(33,17-34)22-5-7-23(29)8-6-22/h6-11,16,21,24H,12-15,17-20H2,1-5H3;5-10,15-16,18,20H,4,11-14,17,19H2,1-3H3;5-10,13-16,18,20H,4,11-12,17,19H2,1-3H3;4-9,12-13,15,18,34H,3,10-11,14,16-17H2,1-2H3;4-9,12-13,15,17-18H,3,10-11,14,16H2,1-2H3/b;23-15+;14-13+,23-15+;2*21-12+.
What are the key properties of 9-[[1,1-dimethyl-7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzosilol-4-yl]methyl]-4-(4-fluorophenyl)-2,4-dimethylspiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-[(E)-2-methylsulfonylethenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-carbaldehyde;[(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-yl]methanol?
9-[[1,1-dimethyl-7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzosilol-4-yl]methyl]-4-(4-fluorophenyl)-2,4-dimethylspiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-[(E)-2-methylsulfonylethenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-carbaldehyde;[(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-yl]methanol has a molecular weight of 2660.25 g/mol, XLogP of 25.17, 31 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[1,1-dimethyl-7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzosilol-4-yl]methyl]-4-(4-fluorophenyl)-2,4-dimethylspiro[3,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine-7,3'-oxetane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-[(E)-2-methylsulfonylethenyl]spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-3-(2-methylsulfonylethyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane];(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-carbaldehyde;[(8E)-8-[[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)spiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]-3-yl]methanol is sourced from PubChem (CID 159024572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159024572 — identifiers, structure, computed properties (public domain)
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