(3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one

C27H28FN3O — CID 71079782

IUPAC(3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
SMILESCc1cn(-c2ccc(/C=C3\CC[C@H]4CCC[C@@H](c5ccccc5F)N4C3=O)cc2C)cn1
InChIInChI=1S/C27H28FN3O/c1-18-14-20(10-13-25(18)30-16-19(2)29-17-30)15-21-11-12-22-6-5-9-26(31(22)27(21)32)23-7-3-4-8-24(23)28/h3-4,7-8,10,13-17,22,26H,5-6,9,11-12H2,1-2H3/b21-15+/t22-,26+/m1/s1
InChIKeyQAVNPIZDTYGALJ-CXIMASHISA-N
MW429.54 g/mol
LogP5.93
Rot. Bonds3

About (3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one

(3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one (PubChem CID 71079782) has the molecular formula C27H28FN3O and a molecular weight of 429.54 g/mol. Its IUPAC name is (3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one.

Molecular Properties

Compound Name(3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
PubChem CID71079782
Molecular FormulaC27H28FN3O
Molecular Weight429.54 g/mol
Exact Mass429.22
IUPAC Name(3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
SMILESCc1cn(-c2ccc(/C=C3\CC[C@H]4CCC[C@@H](c5ccccc5F)N4C3=O)cc2C)cn1
InChIInChI=1S/C27H28FN3O/c1-18-14-20(10-13-25(18)30-16-19(2)29-17-30)15-21-11-12-22-6-5-9-26(31(22)27(21)32)23-7-3-4-8-24(23)28/h3-4,7-8,10,13-17,22,26H,5-6,9,11-12H2,1-2H3/b21-15+/t22-,26+/m1/s1
InChIKeyQAVNPIZDTYGALJ-CXIMASHISA-N
XLogP5.93
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?
The IUPAC name of (3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one (CID 71079782) is (3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one.
What is the SMILES notation for (3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?
The canonical SMILES for (3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one is Cc1cn(-c2ccc(/C=C3\CC[C@H]4CCC[C@@H](c5ccccc5F)N4C3=O)cc2C)cn1.
What is the InChIKey of (3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?
The InChIKey is QAVNPIZDTYGALJ-CXIMASHISA-N. The full InChI is InChI=1S/C27H28FN3O/c1-18-14-20(10-13-25(18)30-16-19(2)29-17-30)15-21-11-12-22-6-5-9-26(31(22)27(21)32)23-7-3-4-8-24(23)28/h3-4,7-8,10,13-17,22,26H,5-6,9,11-12H2,1-2H3/b21-15+/t22-,26+/m1/s1.
What are the key properties of (3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?
(3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one has a molecular weight of 429.54 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one is sourced from PubChem (CID 71079782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).