(6R,9aR)-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

C27H26F3N3O2 — CID 67461426

About (6R,9aR)-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

(6R,9aR)-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 67461426) has the molecular formula C27H26F3N3O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is (6R,9aR)-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: (6R,9aR)-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: 67461426
• Molecular Formula: C27H26F3N3O2
• Molecular Weight: 481.52 g/mol
• Exact Mass: 481.20
• IUPAC Name: (6R,9aR)-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=C2CC[C@H]3CCC[C@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H26F3N3O2/c1-16-14-32(15-31-16)24-9-6-17(11-25(24)35-2)10-18-7-8-20-4-3-5-23(33(20)27(18)34)19-12-21(28)26(30)22(29)13-19/h6,9-15,20,23H,3-5,7-8H2,1-2H3/t20-,23-/m1/s1
• InChIKey: OEGOQWAVAIQEEI-NFBKMPQASA-N
• XLogP: 5.91
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.52
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (6R,9aR)-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 (6R,9aR)-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 67461426) is (6R,9aR)-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 (6R,9aR)-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 (6R,9aR)-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=C2CC[C@H]3CCC[C@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of (6R,9aR)-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 OEGOQWAVAIQEEI-NFBKMPQASA-N. The full InChI is InChI=1S/C27H26F3N3O2/c1-16-14-32(15-31-16)24-9-6-17(11-25(24)35-2)10-18-7-8-20-4-3-5-23(33(20)27(18)34)19-12-21(28)26(30)22(29)13-19/h6,9-15,20,23H,3-5,7-8H2,1-2H3/t20-,23-/m1/s1.

What are the key properties of (6R,9aR)-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?

(6R,9aR)-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 481.52 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9aR)-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 67461426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).