(3E,6R,8S,9aS)-6-(4-fluorophenyl)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one

C28H30FN3O3 — CID 24780167

IUPAC(3E,6R,8S,9aS)-6-(4-fluorophenyl)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one
SMILESCOc1cc(/C=C2\CC[C@H]3C[C@](C)(O)C[C@H](c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C28H30FN3O3/c1-18-16-31(17-30-18)24-11-4-19(13-26(24)35-3)12-21-7-10-23-14-28(2,34)15-25(32(23)27(21)33)20-5-8-22(29)9-6-20/h4-6,8-9,11-13,16-17,23,25,34H,7,10,14-15H2,1-3H3/b21-12+/t23-,25+,28-/m0/s1
InChIKeyWXDHHCXAXZUEAH-MSWFCHHRSA-N
MW475.56 g/mol
LogP4.99
Rot. Bonds4

About (3E,6R,8S,9aS)-6-(4-fluorophenyl)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one

(3E,6R,8S,9aS)-6-(4-fluorophenyl)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one (PubChem CID 24780167) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is (3E,6R,8S,9aS)-6-(4-fluorophenyl)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one.

Molecular Properties

Compound Name(3E,6R,8S,9aS)-6-(4-fluorophenyl)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one
PubChem CID24780167
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name(3E,6R,8S,9aS)-6-(4-fluorophenyl)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one
SMILESCOc1cc(/C=C2\CC[C@H]3C[C@](C)(O)C[C@H](c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C28H30FN3O3/c1-18-16-31(17-30-18)24-11-4-19(13-26(24)35-3)12-21-7-10-23-14-28(2,34)15-25(32(23)27(21)33)20-5-8-22(29)9-6-20/h4-6,8-9,11-13,16-17,23,25,34H,7,10,14-15H2,1-3H3/b21-12+/t23-,25+,28-/m0/s1
InChIKeyWXDHHCXAXZUEAH-MSWFCHHRSA-N
XLogP4.99
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E,6R,8S,9aS)-6-(4-fluorophenyl)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,6R,8S,9aS)-6-(4-fluorophenyl)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one?
The IUPAC name of (3E,6R,8S,9aS)-6-(4-fluorophenyl)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one (CID 24780167) is (3E,6R,8S,9aS)-6-(4-fluorophenyl)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one.
What is the SMILES notation for (3E,6R,8S,9aS)-6-(4-fluorophenyl)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one?
The canonical SMILES for (3E,6R,8S,9aS)-6-(4-fluorophenyl)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one is COc1cc(/C=C2\CC[C@H]3C[C@](C)(O)C[C@H](c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (3E,6R,8S,9aS)-6-(4-fluorophenyl)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one?
The InChIKey is WXDHHCXAXZUEAH-MSWFCHHRSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-18-16-31(17-30-18)24-11-4-19(13-26(24)35-3)12-21-7-10-23-14-28(2,34)15-25(32(23)27(21)33)20-5-8-22(29)9-6-20/h4-6,8-9,11-13,16-17,23,25,34H,7,10,14-15H2,1-3H3/b21-12+/t23-,25+,28-/m0/s1.
What are the key properties of (3E,6R,8S,9aS)-6-(4-fluorophenyl)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one?
(3E,6R,8S,9aS)-6-(4-fluorophenyl)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one has a molecular weight of 475.56 g/mol, XLogP of 4.99, 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)-6-(4-fluorophenyl)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-methyl-1,2,6,7,9,9a-hexahydroquinolizin-4-one is sourced from PubChem (CID 24780167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).