2-(5-benzyl-1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone

C19H19FN2O — CID 59995880

IUPAC2-(5-benzyl-1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone
SMILESO=C(C=C1NCC(Cc2ccccc2)CN1)c1ccc(F)cc1
InChIInChI=1S/C19H19FN2O/c20-17-8-6-16(7-9-17)18(23)11-19-21-12-15(13-22-19)10-14-4-2-1-3-5-14/h1-9,11,15,21-22H,10,12-13H2/b19-11-
InChIKeyLSRTZAPFOUVBQC-ODLFYWEKSA-N
MW310.37 g/mol
LogP2.90
Rot. Bonds4

About 2-(5-benzyl-1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone

2-(5-benzyl-1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone (PubChem CID 59995880) has the molecular formula C19H19FN2O and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-(5-benzyl-1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(5-benzyl-1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone
PubChem CID59995880
Molecular FormulaC19H19FN2O
Molecular Weight310.37 g/mol
Exact Mass310.15
IUPAC Name2-(5-benzyl-1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone
SMILESO=C(C=C1NCC(Cc2ccccc2)CN1)c1ccc(F)cc1
InChIInChI=1S/C19H19FN2O/c20-17-8-6-16(7-9-17)18(23)11-19-21-12-15(13-22-19)10-14-4-2-1-3-5-14/h1-9,11,15,21-22H,10,12-13H2/b19-11-
InChIKeyLSRTZAPFOUVBQC-ODLFYWEKSA-N
XLogP2.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Fluorobenzoyl)piperidine
CID 2724440
4-(4-Fluoro-benzoyl)-piperidine-1-carbothioic acid isobutyl-amide
CID 1438135
4-(4-Fluoro-benzoyl)-piperidine-1-carbothioic acid propylamide
CID 3223589
4-(4-(p-Fluorobenzoyl)piperidino)-4'-fluorobutyrophenone hydrochloride
CID 32592
4-(3-Fluoro-benzoyl)-piperidine-1-carboxylic acid propylamide
CID 3223608
4-(4-Fluoro-benzoyl)-piperidine-1-carbothioic acid allylamide
CID 3223598
4-(4-Fluoro-benzoyl)-piperidine-1-carboxylic acid benzylamide
CID 646657
4-(4-Fluoro-benzoyl)-piperidine-1-carboxylic acid cyclohexylamide
CID 3223565
4-(4-Fluoro-benzoyl)-piperidine-1-carboxylic acid propylamide
CID 3223609
2-(1,3-Diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone
CID 10922028
3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-5-phenyl-1H-pyrimidine-2,4-dione
CID 14892174
4-(4-Fluoro-benzoyl)-piperidine-1-carbothioic acid ethylamide
CID 1438130

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-(5-benzyl-1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone (CID 59995880) is 2-(5-benzyl-1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-(5-benzyl-1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-(5-benzyl-1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone is O=C(C=C1NCC(Cc2ccccc2)CN1)c1ccc(F)cc1.
What is the InChIKey of 2-(5-benzyl-1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone?
The InChIKey is LSRTZAPFOUVBQC-ODLFYWEKSA-N. The full InChI is InChI=1S/C19H19FN2O/c20-17-8-6-16(7-9-17)18(23)11-19-21-12-15(13-22-19)10-14-4-2-1-3-5-14/h1-9,11,15,21-22H,10,12-13H2/b19-11-.
What are the key properties of 2-(5-benzyl-1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone?
2-(5-benzyl-1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone has a molecular weight of 310.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 59995880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).