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

C26H25F2N3O2 — CID 67461496

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

(3S,8aS)-3-(2,3-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one (PubChem CID 67461496) has the molecular formula C26H25F2N3O2 and a molecular weight of 449.50 g/mol. Its IUPAC name is (3S,8aS)-3-(2,3-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one.

Molecular Properties

• Compound Name: (3S,8aS)-3-(2,3-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one
• PubChem CID: 67461496
• Molecular Formula: C26H25F2N3O2
• Molecular Weight: 449.50 g/mol
• Exact Mass: 449.19
• IUPAC Name: (3S,8aS)-3-(2,3-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one
• SMILES: COc1cc(C=C2CC[C@H]3CC[C@@H](c4cccc(F)c4F)N3C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H25F2N3O2/c1-16-14-30(15-29-16)23-10-6-17(13-24(23)33-2)12-18-7-8-19-9-11-22(31(19)26(18)32)20-4-3-5-21(27)25(20)28/h3-6,10,12-15,19,22H,7-9,11H2,1-2H3/t19-,22-/m0/s1
• InChIKey: RFMZZGWMQSCMRQ-UGKGYDQZSA-N
• XLogP: 5.38
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.50
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,8aS)-3-(2,3-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one (CID 67461496) is (3S,8aS)-3-(2,3-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one.

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

The canonical SMILES for (3S,8aS)-3-(2,3-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one is COc1cc(C=C2CC[C@H]3CC[C@@H](c4cccc(F)c4F)N3C2=O)ccc1-n1cnc(C)c1.

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

The InChIKey is RFMZZGWMQSCMRQ-UGKGYDQZSA-N. The full InChI is InChI=1S/C26H25F2N3O2/c1-16-14-30(15-29-16)23-10-6-17(13-24(23)33-2)12-18-7-8-19-9-11-22(31(19)26(18)32)20-4-3-5-21(27)25(20)28/h3-6,10,12-15,19,22H,7-9,11H2,1-2H3/t19-,22-/m0/s1.

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

(3S,8aS)-3-(2,3-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one has a molecular weight of 449.50 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8aS)-3-(2,3-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one is sourced from PubChem (CID 67461496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).