2-(1,3-diazinan-2-ylidene)-3-(3-fluorophenyl)-1-phenylpropan-1-one

C19H19FN2O — CID 11066864

IUPAC2-(1,3-diazinan-2-ylidene)-3-(3-fluorophenyl)-1-phenylpropan-1-one
SMILESO=C(C(Cc1cccc(F)c1)=C1NCCCN1)c1ccccc1
InChIInChI=1S/C19H19FN2O/c20-16-9-4-6-14(12-16)13-17(19-21-10-5-11-22-19)18(23)15-7-2-1-3-8-15/h1-4,6-9,12,21-22H,5,10-11,13H2
InChIKeyUIYHILJXLHATSV-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.05
Rot. Bonds4

About 2-(1,3-diazinan-2-ylidene)-3-(3-fluorophenyl)-1-phenylpropan-1-one

2-(1,3-diazinan-2-ylidene)-3-(3-fluorophenyl)-1-phenylpropan-1-one (PubChem CID 11066864) has the molecular formula C19H19FN2O and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-(1,3-diazinan-2-ylidene)-3-(3-fluorophenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(1,3-diazinan-2-ylidene)-3-(3-fluorophenyl)-1-phenylpropan-1-one
PubChem CID11066864
Molecular FormulaC19H19FN2O
Molecular Weight310.37 g/mol
Exact Mass310.15
IUPAC Name2-(1,3-diazinan-2-ylidene)-3-(3-fluorophenyl)-1-phenylpropan-1-one
SMILESO=C(C(Cc1cccc(F)c1)=C1NCCCN1)c1ccccc1
InChIInChI=1S/C19H19FN2O/c20-16-9-4-6-14(12-16)13-17(19-21-10-5-11-22-19)18(23)15-7-2-1-3-8-15/h1-4,6-9,12,21-22H,5,10-11,13H2
InChIKeyUIYHILJXLHATSV-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diazinan-2-ylidene)-3-(3-fluorophenyl)-1-phenylpropan-1-one?
The IUPAC name of 2-(1,3-diazinan-2-ylidene)-3-(3-fluorophenyl)-1-phenylpropan-1-one (CID 11066864) is 2-(1,3-diazinan-2-ylidene)-3-(3-fluorophenyl)-1-phenylpropan-1-one.
What is the SMILES notation for 2-(1,3-diazinan-2-ylidene)-3-(3-fluorophenyl)-1-phenylpropan-1-one?
The canonical SMILES for 2-(1,3-diazinan-2-ylidene)-3-(3-fluorophenyl)-1-phenylpropan-1-one is O=C(C(Cc1cccc(F)c1)=C1NCCCN1)c1ccccc1.
What is the InChIKey of 2-(1,3-diazinan-2-ylidene)-3-(3-fluorophenyl)-1-phenylpropan-1-one?
The InChIKey is UIYHILJXLHATSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O/c20-16-9-4-6-14(12-16)13-17(19-21-10-5-11-22-19)18(23)15-7-2-1-3-8-15/h1-4,6-9,12,21-22H,5,10-11,13H2.
What are the key properties of 2-(1,3-diazinan-2-ylidene)-3-(3-fluorophenyl)-1-phenylpropan-1-one?
2-(1,3-diazinan-2-ylidene)-3-(3-fluorophenyl)-1-phenylpropan-1-one has a molecular weight of 310.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diazinan-2-ylidene)-3-(3-fluorophenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 11066864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).