1-[2-(2-fluorophenyl)sulfanylacetyl]-1,4-diazepan-5-one

C13H15FN2O2S — CID 62045555

IUPAC1-[2-(2-fluorophenyl)sulfanylacetyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)CSc2ccccc2F)CCN1
InChIInChI=1S/C13H15FN2O2S/c14-10-3-1-2-4-11(10)19-9-13(18)16-7-5-12(17)15-6-8-16/h1-4H,5-9H2,(H,15,17)
InChIKeyTWWSTBXDIJXNRK-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.27
Rot. Bonds3

About 1-[2-(2-fluorophenyl)sulfanylacetyl]-1,4-diazepan-5-one

1-[2-(2-fluorophenyl)sulfanylacetyl]-1,4-diazepan-5-one (PubChem CID 62045555) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)sulfanylacetyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)sulfanylacetyl]-1,4-diazepan-5-one
PubChem CID62045555
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name1-[2-(2-fluorophenyl)sulfanylacetyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)CSc2ccccc2F)CCN1
InChIInChI=1S/C13H15FN2O2S/c14-10-3-1-2-4-11(10)19-9-13(18)16-7-5-12(17)15-6-8-16/h1-4H,5-9H2,(H,15,17)
InChIKeyTWWSTBXDIJXNRK-UHFFFAOYSA-N
XLogP1.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)sulfanylacetyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(2-fluorophenyl)sulfanylacetyl]-1,4-diazepan-5-one (CID 62045555) is 1-[2-(2-fluorophenyl)sulfanylacetyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(2-fluorophenyl)sulfanylacetyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(2-fluorophenyl)sulfanylacetyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)CSc2ccccc2F)CCN1.
What is the InChIKey of 1-[2-(2-fluorophenyl)sulfanylacetyl]-1,4-diazepan-5-one?
The InChIKey is TWWSTBXDIJXNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c14-10-3-1-2-4-11(10)19-9-13(18)16-7-5-12(17)15-6-8-16/h1-4H,5-9H2,(H,15,17).
What are the key properties of 1-[2-(2-fluorophenyl)sulfanylacetyl]-1,4-diazepan-5-one?
1-[2-(2-fluorophenyl)sulfanylacetyl]-1,4-diazepan-5-one has a molecular weight of 282.34 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)sulfanylacetyl]-1,4-diazepan-5-one is sourced from PubChem (CID 62045555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).