(3E,6R,8S,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one

C27H26F3N3O3 — CID 24781748

About (3E,6R,8S,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one

(3E,6R,8S,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one (PubChem CID 24781748) has the molecular formula C27H26F3N3O3 and a molecular weight of 497.52 g/mol. Its IUPAC name is (3E,6R,8S,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one.

Molecular Properties

• Compound Name: (3E,6R,8S,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
• PubChem CID: 24781748
• Molecular Formula: C27H26F3N3O3
• Molecular Weight: 497.52 g/mol
• Exact Mass: 497.19
• IUPAC Name: (3E,6R,8S,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
• SMILES: COc1cc(/C=C2\CC[C@H]3C[C@H](O)C[C@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H26F3N3O3/c1-15-13-32(14-31-15)23-6-3-16(8-25(23)36-2)7-17-4-5-19-11-20(34)12-24(33(19)27(17)35)18-9-21(28)26(30)22(29)10-18/h3,6-10,13-14,19-20,24,34H,4-5,11-12H2,1-2H3/b17-7+/t19-,20-,24+/m0/s1
• InChIKey: BIQIUNVVHBBMER-XVTSXMSISA-N
• XLogP: 4.88
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.52
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,6R,8S,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?

The IUPAC name of (3E,6R,8S,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one (CID 24781748) is (3E,6R,8S,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one.

What is the SMILES notation for (3E,6R,8S,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?

The canonical SMILES for (3E,6R,8S,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one is COc1cc(/C=C2\CC[C@H]3C[C@H](O)C[C@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of (3E,6R,8S,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?

The InChIKey is BIQIUNVVHBBMER-XVTSXMSISA-N. The full InChI is InChI=1S/C27H26F3N3O3/c1-15-13-32(14-31-15)23-6-3-16(8-25(23)36-2)7-17-4-5-19-11-20(34)12-24(33(19)27(17)35)18-9-21(28)26(30)22(29)10-18/h3,6-10,13-14,19-20,24,34H,4-5,11-12H2,1-2H3/b17-7+/t19-,20-,24+/m0/s1.

What are the key properties of (3E,6R,8S,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?

(3E,6R,8S,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one has a molecular weight of 497.52 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,6R,8S,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one is sourced from PubChem (CID 24781748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).