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

C26H25F2N3O2 — CID 24780589

IUPAC(3S,6E,8aS)-3-(2,5-difluorophenyl)-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](c4cc(F)ccc4F)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H25F2N3O2/c1-16-14-30(15-29-16)24-9-3-17(12-25(24)33-2)11-18-4-6-20-7-10-23(31(20)26(18)32)21-13-19(27)5-8-22(21)28/h3,5,8-9,11-15,20,23H,4,6-7,10H2,1-2H3/b18-11+/t20-,23-/m0/s1
InChIKeyKFJDXIZLAPWITR-XQMASOARSA-N
MW449.50 g/mol
LogP5.38
Rot. Bonds4

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

(3S,6E,8aS)-3-(2,5-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one (PubChem CID 24780589) has the molecular formula C26H25F2N3O2 and a molecular weight of 449.50 g/mol. Its IUPAC name is (3S,6E,8aS)-3-(2,5-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,6E,8aS)-3-(2,5-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one
PubChem CID24780589
Molecular FormulaC26H25F2N3O2
Molecular Weight449.50 g/mol
Exact Mass449.19
IUPAC Name(3S,6E,8aS)-3-(2,5-difluorophenyl)-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](c4cc(F)ccc4F)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H25F2N3O2/c1-16-14-30(15-29-16)24-9-3-17(12-25(24)33-2)11-18-4-6-20-7-10-23(31(20)26(18)32)21-13-19(27)5-8-22(21)28/h3,5,8-9,11-15,20,23H,4,6-7,10H2,1-2H3/b18-11+/t20-,23-/m0/s1
InChIKeyKFJDXIZLAPWITR-XQMASOARSA-N
XLogP5.38
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6E,8aS)-3-(2,5-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,6E,8aS)-3-(2,5-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one (CID 24780589) is (3S,6E,8aS)-3-(2,5-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,6E,8aS)-3-(2,5-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,6E,8aS)-3-(2,5-difluorophenyl)-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](c4cc(F)ccc4F)N3C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (3S,6E,8aS)-3-(2,5-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one?
The InChIKey is KFJDXIZLAPWITR-XQMASOARSA-N. The full InChI is InChI=1S/C26H25F2N3O2/c1-16-14-30(15-29-16)24-9-3-17(12-25(24)33-2)11-18-4-6-20-7-10-23(31(20)26(18)32)21-13-19(27)5-8-22(21)28/h3,5,8-9,11-15,20,23H,4,6-7,10H2,1-2H3/b18-11+/t20-,23-/m0/s1.
What are the key properties of (3S,6E,8aS)-3-(2,5-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one?
(3S,6E,8aS)-3-(2,5-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,6E,8aS)-3-(2,5-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 24780589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).