(5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7-tetrahydroindolizin-3-one

C26H24FN3O2 — CID 67461409

About (5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7-tetrahydroindolizin-3-one

(5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7-tetrahydroindolizin-3-one (PubChem CID 67461409) has the molecular formula C26H24FN3O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is (5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7-tetrahydroindolizin-3-one.

Molecular Properties

• Compound Name: (5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7-tetrahydroindolizin-3-one
• PubChem CID: 67461409
• Molecular Formula: C26H24FN3O2
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.19
• IUPAC Name: (5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7-tetrahydroindolizin-3-one
• SMILES: COc1cc(C=C2CC3=CCC[C@@H](c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H24FN3O2/c1-17-15-29(16-28-17)24-11-6-18(13-25(24)32-2)12-20-14-22-4-3-5-23(30(22)26(20)31)19-7-9-21(27)10-8-19/h4,6-13,15-16,23H,3,5,14H2,1-2H3/t23-/m0/s1
• InChIKey: IJLQVSUVNLLBLH-QHCPKHFHSA-N
• XLogP: 5.36
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	5.36
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 (5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7-tetrahydroindolizin-3-one?

The IUPAC name of (5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7-tetrahydroindolizin-3-one (CID 67461409) is (5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7-tetrahydroindolizin-3-one.

What is the SMILES notation for (5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7-tetrahydroindolizin-3-one?

The canonical SMILES for (5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7-tetrahydroindolizin-3-one is COc1cc(C=C2CC3=CCC[C@@H](c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of (5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7-tetrahydroindolizin-3-one?

The InChIKey is IJLQVSUVNLLBLH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24FN3O2/c1-17-15-29(16-28-17)24-11-6-18(13-25(24)32-2)12-20-14-22-4-3-5-23(30(22)26(20)31)19-7-9-21(27)10-8-19/h4,6-13,15-16,23H,3,5,14H2,1-2H3/t23-/m0/s1.

What are the key properties of (5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7-tetrahydroindolizin-3-one?

(5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7-tetrahydroindolizin-3-one has a molecular weight of 429.50 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7-tetrahydroindolizin-3-one is sourced from PubChem (CID 67461409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).