1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethanone

C11H13NO2 — CID 10058378

IUPAC1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)CNCCO2
InChIInChI=1S/C11H13NO2/c1-8(13)9-2-3-11-10(6-9)7-12-4-5-14-11/h2-3,6,12H,4-5,7H2,1H3
InChIKeyUGDDZIHTDHFYKY-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.37
Rot. Bonds1

About 1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethanone

1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethanone (PubChem CID 10058378) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethanone
PubChem CID10058378
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)CNCCO2
InChIInChI=1S/C11H13NO2/c1-8(13)9-2-3-11-10(6-9)7-12-4-5-14-11/h2-3,6,12H,4-5,7H2,1H3
InChIKeyUGDDZIHTDHFYKY-UHFFFAOYSA-N
XLogP1.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethanone?
The IUPAC name of 1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethanone (CID 10058378) is 1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethanone.
What is the SMILES notation for 1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethanone?
The canonical SMILES for 1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethanone is CC(=O)c1ccc2c(c1)CNCCO2.
What is the InChIKey of 1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethanone?
The InChIKey is UGDDZIHTDHFYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8(13)9-2-3-11-10(6-9)7-12-4-5-14-11/h2-3,6,12H,4-5,7H2,1H3.
What are the key properties of 1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethanone?
1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethanone has a molecular weight of 191.23 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethanone is sourced from PubChem (CID 10058378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).