tris(ethyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate);(8E)-3-(1-fluoroethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine

C107H107F5N16O14 — CID 159249022

About tris(ethyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate);(8E)-3-(1-fluoroethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine

tris(ethyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate);(8E)-3-(1-fluoroethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine (PubChem CID 159249022) has the molecular formula C107H107F5N16O14 and a molecular weight of 1936.12 g/mol. Its IUPAC name is tris(ethyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate);(8E)-3-(1-fluoroethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine.

Molecular Properties

• Compound Name: tris(ethyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate);(8E)-3-(1-fluoroethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine
• PubChem CID: 159249022
• Molecular Formula: C107H107F5N16O14
• Molecular Weight: 1936.12 g/mol
• Exact Mass: 1934.81
• IUPAC Name: tris(ethyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate);(8E)-3-(1-fluoroethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine
• SMILES: CCOC(=O)C1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21.CCOC(=O)C1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21.CCOC(=O)C1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21.COc1cc(/C=C2\CCCN3C2=NOC3(c2ccc(F)cc2)C(C)F)ccc1-n1cnc(C)c1
• InChI: InChI=1S/3C27H27FN4O4.C26H26F2N4O2/c3*1-4-35-26(33)27(21-8-10-22(28)11-9-21)32-13-5-6-20(25(32)30-36-27)14-19-7-12-23(24(15-19)34-3)31-16-18(2)29-17-31;1-17-15-31(16-29-17)23-11-6-19(14-24(23)33-3)13-20-5-4-12-32-25(20)30-34-26(32,18(2)27)21-7-9-22(28)10-8-21/h3*7-12,14-17H,4-6,13H2,1-3H3;6-11,13-16,18H,4-5,12H2,1-3H3/b3*20-14+;20-13+
• InChIKey: KVAYVPOGUMYITF-MYSZOOSVSA-N
• XLogP: 19.06
• TPSA: 286.42 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1936.12
LogP ≤ 5	19.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(ethyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate);(8E)-3-(1-fluoroethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine?

The IUPAC name of tris(ethyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate);(8E)-3-(1-fluoroethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine (CID 159249022) is tris(ethyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate);(8E)-3-(1-fluoroethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine.

What is the SMILES notation for tris(ethyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate);(8E)-3-(1-fluoroethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine?

The canonical SMILES for tris(ethyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate);(8E)-3-(1-fluoroethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine is CCOC(=O)C1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21.CCOC(=O)C1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21.CCOC(=O)C1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21.COc1cc(/C=C2\CCCN3C2=NOC3(c2ccc(F)cc2)C(C)F)ccc1-n1cnc(C)c1.

What is the InChIKey of tris(ethyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate);(8E)-3-(1-fluoroethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine?

The InChIKey is KVAYVPOGUMYITF-MYSZOOSVSA-N. The full InChI is InChI=1S/3C27H27FN4O4.C26H26F2N4O2/c3*1-4-35-26(33)27(21-8-10-22(28)11-9-21)32-13-5-6-20(25(32)30-36-27)14-19-7-12-23(24(15-19)34-3)31-16-18(2)29-17-31;1-17-15-31(16-29-17)23-11-6-19(14-24(23)33-3)13-20-5-4-12-32-25(20)30-34-26(32,18(2)27)21-7-9-22(28)10-8-21/h3*7-12,14-17H,4-6,13H2,1-3H3;6-11,13-16,18H,4-5,12H2,1-3H3/b3*20-14+;20-13+.

What are the key properties of tris(ethyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate);(8E)-3-(1-fluoroethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine?

tris(ethyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate);(8E)-3-(1-fluoroethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine has a molecular weight of 1936.12 g/mol, XLogP of 19.06, 23 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tris(ethyl (8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate);(8E)-3-(1-fluoroethyl)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine is sourced from PubChem (CID 159249022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).