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

C26H26FN3O2 — CID 24780590

IUPAC(3S,6E,8aS)-3-(3-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one
SMILESCOc1cc(/C=C2\CC[C@H]3CC[C@@H](c4cccc(F)c4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H26FN3O2/c1-17-15-29(16-28-17)24-10-6-18(13-25(24)32-2)12-20-7-8-22-9-11-23(30(22)26(20)31)19-4-3-5-21(27)14-19/h3-6,10,12-16,22-23H,7-9,11H2,1-2H3/b20-12+/t22-,23-/m0/s1
InChIKeyWHFCQMOLNWSTOC-OBYRPWEKSA-N
MW431.51 g/mol
LogP5.24
Rot. Bonds4

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

(3S,6E,8aS)-3-(3-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one (PubChem CID 24780590) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is (3S,6E,8aS)-3-(3-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one.

Molecular Properties

Compound Name(3S,6E,8aS)-3-(3-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one
PubChem CID24780590
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name(3S,6E,8aS)-3-(3-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one
SMILESCOc1cc(/C=C2\CC[C@H]3CC[C@@H](c4cccc(F)c4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H26FN3O2/c1-17-15-29(16-28-17)24-10-6-18(13-25(24)32-2)12-20-7-8-22-9-11-23(30(22)26(20)31)19-4-3-5-21(27)14-19/h3-6,10,12-16,22-23H,7-9,11H2,1-2H3/b20-12+/t22-,23-/m0/s1
InChIKeyWHFCQMOLNWSTOC-OBYRPWEKSA-N
XLogP5.24
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6E,8aS)-3-(3-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one?
The IUPAC name of (3S,6E,8aS)-3-(3-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one (CID 24780590) is (3S,6E,8aS)-3-(3-fluorophenyl)-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,6E,8aS)-3-(3-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one?
The canonical SMILES for (3S,6E,8aS)-3-(3-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one is COc1cc(/C=C2\CC[C@H]3CC[C@@H](c4cccc(F)c4)N3C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (3S,6E,8aS)-3-(3-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one?
The InChIKey is WHFCQMOLNWSTOC-OBYRPWEKSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-17-15-29(16-28-17)24-10-6-18(13-25(24)32-2)12-20-7-8-22-9-11-23(30(22)26(20)31)19-4-3-5-21(27)14-19/h3-6,10,12-16,22-23H,7-9,11H2,1-2H3/b20-12+/t22-,23-/m0/s1.
What are the key properties of (3S,6E,8aS)-3-(3-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one?
(3S,6E,8aS)-3-(3-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one has a molecular weight of 431.51 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6E,8aS)-3-(3-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one is sourced from PubChem (CID 24780590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).