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

C26H25F2N3O2 — CID 24781902

IUPAC(2E,5S,8aS)-5-(3,4-difluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one
SMILESCOc1cc(/C=C2\C[C@@H]3CCC[C@@H](c4ccc(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H25F2N3O2/c1-16-14-30(15-29-16)24-9-6-17(11-25(24)33-2)10-19-12-20-4-3-5-23(31(20)26(19)32)18-7-8-21(27)22(28)13-18/h6-11,13-15,20,23H,3-5,12H2,1-2H3/b19-10+/t20-,23-/m0/s1
InChIKeyYUMGBPGQTTWDAD-IXWVNQCUSA-N
MW449.50 g/mol
LogP5.38
Rot. Bonds4

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

(2E,5S,8aS)-5-(3,4-difluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one (PubChem CID 24781902) has the molecular formula C26H25F2N3O2 and a molecular weight of 449.50 g/mol. Its IUPAC name is (2E,5S,8aS)-5-(3,4-difluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one.

Molecular Properties

Compound Name(2E,5S,8aS)-5-(3,4-difluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one
PubChem CID24781902
Molecular FormulaC26H25F2N3O2
Molecular Weight449.50 g/mol
Exact Mass449.19
IUPAC Name(2E,5S,8aS)-5-(3,4-difluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one
SMILESCOc1cc(/C=C2\C[C@@H]3CCC[C@@H](c4ccc(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H25F2N3O2/c1-16-14-30(15-29-16)24-9-6-17(11-25(24)33-2)10-19-12-20-4-3-5-23(31(20)26(19)32)18-7-8-21(27)22(28)13-18/h6-11,13-15,20,23H,3-5,12H2,1-2H3/b19-10+/t20-,23-/m0/s1
InChIKeyYUMGBPGQTTWDAD-IXWVNQCUSA-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 (2E,5S,8aS)-5-(3,4-difluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one?
The IUPAC name of (2E,5S,8aS)-5-(3,4-difluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one (CID 24781902) is (2E,5S,8aS)-5-(3,4-difluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one.
What is the SMILES notation for (2E,5S,8aS)-5-(3,4-difluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one?
The canonical SMILES for (2E,5S,8aS)-5-(3,4-difluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one is COc1cc(/C=C2\C[C@@H]3CCC[C@@H](c4ccc(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (2E,5S,8aS)-5-(3,4-difluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one?
The InChIKey is YUMGBPGQTTWDAD-IXWVNQCUSA-N. The full InChI is InChI=1S/C26H25F2N3O2/c1-16-14-30(15-29-16)24-9-6-17(11-25(24)33-2)10-19-12-20-4-3-5-23(31(20)26(19)32)18-7-8-21(27)22(28)13-18/h6-11,13-15,20,23H,3-5,12H2,1-2H3/b19-10+/t20-,23-/m0/s1.
What are the key properties of (2E,5S,8aS)-5-(3,4-difluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one?
(2E,5S,8aS)-5-(3,4-difluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-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 (2E,5S,8aS)-5-(3,4-difluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one is sourced from PubChem (CID 24781902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).