1-[6-(2-piperidin-1-ylethyl)-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone

C22H26N2O2 — CID 3070584

IUPAC1-[6-(2-piperidin-1-ylethyl)-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone
SMILESCC(=O)N1c2ccccc2OC(CCN2CCCCC2)c2ccccc21
InChIInChI=1S/C22H26N2O2/c1-17(25)24-19-10-4-3-9-18(19)21(13-16-23-14-7-2-8-15-23)26-22-12-6-5-11-20(22)24/h3-6,9-12,21H,2,7-8,13-16H2,1H3
InChIKeyJYLRIPYKOZYEHJ-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.68
Rot. Bonds3

About 1-[6-(2-piperidin-1-ylethyl)-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone

1-[6-(2-piperidin-1-ylethyl)-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone (PubChem CID 3070584) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[6-(2-piperidin-1-ylethyl)-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone.

Molecular Properties

Compound Name1-[6-(2-piperidin-1-ylethyl)-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone
PubChem CID3070584
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-[6-(2-piperidin-1-ylethyl)-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone
SMILESCC(=O)N1c2ccccc2OC(CCN2CCCCC2)c2ccccc21
InChIInChI=1S/C22H26N2O2/c1-17(25)24-19-10-4-3-9-18(19)21(13-16-23-14-7-2-8-15-23)26-22-12-6-5-11-20(22)24/h3-6,9-12,21H,2,7-8,13-16H2,1H3
InChIKeyJYLRIPYKOZYEHJ-UHFFFAOYSA-N
XLogP4.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-piperidin-1-ylethyl)-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone?
The IUPAC name of 1-[6-(2-piperidin-1-ylethyl)-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone (CID 3070584) is 1-[6-(2-piperidin-1-ylethyl)-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone.
What is the SMILES notation for 1-[6-(2-piperidin-1-ylethyl)-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone?
The canonical SMILES for 1-[6-(2-piperidin-1-ylethyl)-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone is CC(=O)N1c2ccccc2OC(CCN2CCCCC2)c2ccccc21.
What is the InChIKey of 1-[6-(2-piperidin-1-ylethyl)-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone?
The InChIKey is JYLRIPYKOZYEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-17(25)24-19-10-4-3-9-18(19)21(13-16-23-14-7-2-8-15-23)26-22-12-6-5-11-20(22)24/h3-6,9-12,21H,2,7-8,13-16H2,1H3.
What are the key properties of 1-[6-(2-piperidin-1-ylethyl)-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone?
1-[6-(2-piperidin-1-ylethyl)-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone has a molecular weight of 350.46 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-piperidin-1-ylethyl)-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone is sourced from PubChem (CID 3070584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).