(3E,5E)-3-[(2-bromo-4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one

C19H16BrFN2O — CID 155515951

IUPAC(3E,5E)-3-[(2-bromo-4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
SMILESCN1C/C(=C\c2cccnc2)C(=O)/C(=C/c2ccc(F)cc2Br)C1
InChIInChI=1S/C19H16BrFN2O/c1-23-11-15(7-13-3-2-6-22-10-13)19(24)16(12-23)8-14-4-5-17(21)9-18(14)20/h2-10H,11-12H2,1H3/b15-7+,16-8+
InChIKeyILVFOQMAQTVNQY-BGPOSVGRSA-N
MW387.25 g/mol
LogP3.96
Rot. Bonds2

About (3E,5E)-3-[(2-bromo-4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one

(3E,5E)-3-[(2-bromo-4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one (PubChem CID 155515951) has the molecular formula C19H16BrFN2O and a molecular weight of 387.25 g/mol. Its IUPAC name is (3E,5E)-3-[(2-bromo-4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3-[(2-bromo-4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
PubChem CID155515951
Molecular FormulaC19H16BrFN2O
Molecular Weight387.25 g/mol
Exact Mass386.04
IUPAC Name(3E,5E)-3-[(2-bromo-4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
SMILESCN1C/C(=C\c2cccnc2)C(=O)/C(=C/c2ccc(F)cc2Br)C1
InChIInChI=1S/C19H16BrFN2O/c1-23-11-15(7-13-3-2-6-22-10-13)19(24)16(12-23)8-14-4-5-17(21)9-18(14)20/h2-10H,11-12H2,1H3/b15-7+,16-8+
InChIKeyILVFOQMAQTVNQY-BGPOSVGRSA-N
XLogP3.96
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E,5E)-3-[(2-bromo-4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-[(2-bromo-4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E,5E)-3-[(2-bromo-4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one (CID 155515951) is (3E,5E)-3-[(2-bromo-4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E,5E)-3-[(2-bromo-4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E,5E)-3-[(2-bromo-4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one is CN1C/C(=C\c2cccnc2)C(=O)/C(=C/c2ccc(F)cc2Br)C1.
What is the InChIKey of (3E,5E)-3-[(2-bromo-4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one?
The InChIKey is ILVFOQMAQTVNQY-BGPOSVGRSA-N. The full InChI is InChI=1S/C19H16BrFN2O/c1-23-11-15(7-13-3-2-6-22-10-13)19(24)16(12-23)8-14-4-5-17(21)9-18(14)20/h2-10H,11-12H2,1H3/b15-7+,16-8+.
What are the key properties of (3E,5E)-3-[(2-bromo-4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one?
(3E,5E)-3-[(2-bromo-4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one has a molecular weight of 387.25 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-[(2-bromo-4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 155515951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).