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

C26H24F3N3O2 — CID 24780588

IUPAC(3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2,3,4-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one
SMILESCOc1cc(/C=C2\CC[C@H]3CC[C@@H](c4ccc(F)c(F)c4F)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H24F3N3O2/c1-15-13-31(14-30-15)22-9-3-16(12-23(22)34-2)11-17-4-5-18-6-10-21(32(18)26(17)33)19-7-8-20(27)25(29)24(19)28/h3,7-9,11-14,18,21H,4-6,10H2,1-2H3/b17-11+/t18-,21-/m0/s1
InChIKeyURPVZYMBCKWNAJ-VZFSEBIRSA-N
MW467.49 g/mol
LogP5.52
Rot. Bonds4

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

(3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2,3,4-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one (PubChem CID 24780588) has the molecular formula C26H24F3N3O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is (3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2,3,4-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one.

Molecular Properties

Compound Name(3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2,3,4-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one
PubChem CID24780588
Molecular FormulaC26H24F3N3O2
Molecular Weight467.49 g/mol
Exact Mass467.18
IUPAC Name(3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2,3,4-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one
SMILESCOc1cc(/C=C2\CC[C@H]3CC[C@@H](c4ccc(F)c(F)c4F)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H24F3N3O2/c1-15-13-31(14-30-15)22-9-3-16(12-23(22)34-2)11-17-4-5-18-6-10-21(32(18)26(17)33)19-7-8-20(27)25(29)24(19)28/h3,7-9,11-14,18,21H,4-6,10H2,1-2H3/b17-11+/t18-,21-/m0/s1
InChIKeyURPVZYMBCKWNAJ-VZFSEBIRSA-N
XLogP5.52
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2,3,4-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one?
The IUPAC name of (3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2,3,4-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one (CID 24780588) is (3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2,3,4-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one.
What is the SMILES notation for (3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2,3,4-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one?
The canonical SMILES for (3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2,3,4-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one is COc1cc(/C=C2\CC[C@H]3CC[C@@H](c4ccc(F)c(F)c4F)N3C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2,3,4-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one?
The InChIKey is URPVZYMBCKWNAJ-VZFSEBIRSA-N. The full InChI is InChI=1S/C26H24F3N3O2/c1-15-13-31(14-30-15)22-9-3-16(12-23(22)34-2)11-17-4-5-18-6-10-21(32(18)26(17)33)19-7-8-20(27)25(29)24(19)28/h3,7-9,11-14,18,21H,4-6,10H2,1-2H3/b17-11+/t18-,21-/m0/s1.
What are the key properties of (3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2,3,4-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one?
(3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2,3,4-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one has a molecular weight of 467.49 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6E,8aS)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2,3,4-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one is sourced from PubChem (CID 24780588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).