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

C27H28FN3O2 — CID 24780165

IUPAC(3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
SMILESCOc1cc(/C=C2\CC[C@H]3CCC[C@@H](c4ccccc4F)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H28FN3O2/c1-18-16-30(17-29-18)25-13-10-19(15-26(25)33-2)14-20-11-12-21-6-5-9-24(31(21)27(20)32)22-7-3-4-8-23(22)28/h3-4,7-8,10,13-17,21,24H,5-6,9,11-12H2,1-2H3/b20-14+/t21-,24+/m1/s1
InChIKeyIKNILOGNMQUCBT-YAMOPBLLSA-N
MW445.54 g/mol
LogP5.63
Rot. Bonds4

About (3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methoxy-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-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one (PubChem CID 24780165) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is (3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methoxy-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-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
PubChem CID24780165
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Name(3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
SMILESCOc1cc(/C=C2\CC[C@H]3CCC[C@@H](c4ccccc4F)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H28FN3O2/c1-18-16-30(17-29-18)25-13-10-19(15-26(25)33-2)14-20-11-12-21-6-5-9-24(31(21)27(20)32)22-7-3-4-8-23(22)28/h3-4,7-8,10,13-17,21,24H,5-6,9,11-12H2,1-2H3/b20-14+/t21-,24+/m1/s1
InChIKeyIKNILOGNMQUCBT-YAMOPBLLSA-N
XLogP5.63
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methoxy-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-methoxy-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-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one (CID 24780165) is (3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methoxy-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-methoxy-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-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one is COc1cc(/C=C2\CC[C@H]3CCC[C@@H](c4ccccc4F)N3C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one?
The InChIKey is IKNILOGNMQUCBT-YAMOPBLLSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-18-16-30(17-29-18)25-13-10-19(15-26(25)33-2)14-20-11-12-21-6-5-9-24(31(21)27(20)32)22-7-3-4-8-23(22)28/h3-4,7-8,10,13-17,21,24H,5-6,9,11-12H2,1-2H3/b20-14+/t21-,24+/m1/s1.
What are the key properties of (3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methoxy-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-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one has a molecular weight of 445.54 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one is sourced from PubChem (CID 24780165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).