(3S,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one

C104H96F12N12O8 — CID 157326166

About (3S,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one

(3S,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one (PubChem CID 157326166) has the molecular formula C104H96F12N12O8 and a molecular weight of 1869.96 g/mol. Its IUPAC name is (3S,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one.

Molecular Properties

• Compound Name: (3S,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one
• PubChem CID: 157326166
• Molecular Formula: C104H96F12N12O8
• Molecular Weight: 1869.96 g/mol
• Exact Mass: 1868.73
• IUPAC Name: (3S,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one
• SMILES: COc1cc(/C=C2\CC[C@@H]3CC[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CC[C@@H]3CC[C@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CC[C@H]3CC[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CC[C@H]3CC[C@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/4C26H24F3N3O2/c4*1-15-13-31(14-30-15)23-7-3-16(10-24(23)34-2)9-17-4-5-19-6-8-22(32(19)26(17)33)18-11-20(27)25(29)21(28)12-18/h4*3,7,9-14,19,22H,4-6,8H2,1-2H3/b4*17-9+/t2*19-,22+;2*19-,22-/m1010/s1
• InChIKey: BESZJJFZPYWOPK-KVUSLLGPSA-N
• XLogP: 22.06
• TPSA: 189.44 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1869.96
LogP ≤ 5	22.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one?

The IUPAC name of (3S,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one (CID 157326166) is (3S,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one.

What is the SMILES notation for (3S,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one?

The canonical SMILES for (3S,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one is COc1cc(/C=C2\CC[C@@H]3CC[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CC[C@@H]3CC[C@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CC[C@H]3CC[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CC[C@H]3CC[C@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of (3S,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one?

The InChIKey is BESZJJFZPYWOPK-KVUSLLGPSA-N. The full InChI is InChI=1S/4C26H24F3N3O2/c4*1-15-13-31(14-30-15)23-7-3-16(10-24(23)34-2)9-17-4-5-19-6-8-22(32(19)26(17)33)18-11-20(27)25(29)21(28)12-18/h4*3,7,9-14,19,22H,4-6,8H2,1-2H3/b4*17-9+/t2*19-,22+;2*19-,22-/m1010/s1.

What are the key properties of (3S,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one?

(3S,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one has a molecular weight of 1869.96 g/mol, XLogP of 22.06, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one;(3R,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one is sourced from PubChem (CID 157326166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).