1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

C11H13NO2 — CID 18352685

IUPAC1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESCC(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C11H13NO2/c1-9(13)12-6-7-14-11-5-3-2-4-10(11)8-12/h2-5H,6-8H2,1H3
InChIKeySCYVZWVJHDZYSQ-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.43
Rot. Bonds

About 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (PubChem CID 18352685) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.

Molecular Properties

Compound Name1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
PubChem CID18352685
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESCC(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C11H13NO2/c1-9(13)12-6-7-14-11-5-3-2-4-10(11)8-12/h2-5H,6-8H2,1H3
InChIKeySCYVZWVJHDZYSQ-UHFFFAOYSA-N
XLogP1.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The IUPAC name of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (CID 18352685) is 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.
What is the SMILES notation for 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The canonical SMILES for 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is CC(=O)N1CCOc2ccccc2C1.
What is the InChIKey of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The InChIKey is SCYVZWVJHDZYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-9(13)12-6-7-14-11-5-3-2-4-10(11)8-12/h2-5H,6-8H2,1H3.
What are the key properties of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone has a molecular weight of 191.23 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is sourced from PubChem (CID 18352685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).