1-[4-(dibenzothiophen-4-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone

C20H22N2O2S — CID 72887230

IUPAC1-[4-(dibenzothiophen-4-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cccc3c2sc2ccccc23)CC(O)C1
InChIInChI=1S/C20H22N2O2S/c1-14(23)22-10-9-21(12-16(24)13-22)11-15-5-4-7-18-17-6-2-3-8-19(17)25-20(15)18/h2-8,16,24H,9-13H2,1H3
InChIKeyNBYVIZNJHKUOCX-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.08
Rot. Bonds2

About 1-[4-(dibenzothiophen-4-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone

1-[4-(dibenzothiophen-4-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone (PubChem CID 72887230) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-[4-(dibenzothiophen-4-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(dibenzothiophen-4-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
PubChem CID72887230
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name1-[4-(dibenzothiophen-4-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cccc3c2sc2ccccc23)CC(O)C1
InChIInChI=1S/C20H22N2O2S/c1-14(23)22-10-9-21(12-16(24)13-22)11-15-5-4-7-18-17-6-2-3-8-19(17)25-20(15)18/h2-8,16,24H,9-13H2,1H3
InChIKeyNBYVIZNJHKUOCX-UHFFFAOYSA-N
XLogP3.08
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dibenzothiophen-4-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(dibenzothiophen-4-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone (CID 72887230) is 1-[4-(dibenzothiophen-4-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(dibenzothiophen-4-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(dibenzothiophen-4-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(Cc2cccc3c2sc2ccccc23)CC(O)C1.
What is the InChIKey of 1-[4-(dibenzothiophen-4-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The InChIKey is NBYVIZNJHKUOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-14(23)22-10-9-21(12-16(24)13-22)11-15-5-4-7-18-17-6-2-3-8-19(17)25-20(15)18/h2-8,16,24H,9-13H2,1H3.
What are the key properties of 1-[4-(dibenzothiophen-4-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone?
1-[4-(dibenzothiophen-4-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone has a molecular weight of 354.48 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dibenzothiophen-4-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 72887230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).