3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide

C12H14N2O3 — CID 104526792

IUPAC3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide
SMILESNC(=O)CCN1CCOc2ccccc2C1=O
InChIInChI=1S/C12H14N2O3/c13-11(15)5-6-14-7-8-17-10-4-2-1-3-9(10)12(14)16/h1-4H,5-8H2,(H2,13,15)
InChIKeyKFLZHOYAEMNUKD-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.40
Rot. Bonds3

About 3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide

3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide (PubChem CID 104526792) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide.

Molecular Properties

Compound Name3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide
PubChem CID104526792
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide
SMILESNC(=O)CCN1CCOc2ccccc2C1=O
InChIInChI=1S/C12H14N2O3/c13-11(15)5-6-14-7-8-17-10-4-2-1-3-9(10)12(14)16/h1-4H,5-8H2,(H2,13,15)
InChIKeyKFLZHOYAEMNUKD-UHFFFAOYSA-N
XLogP0.40
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide?
The IUPAC name of 3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide (CID 104526792) is 3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide.
What is the SMILES notation for 3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide?
The canonical SMILES for 3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide is NC(=O)CCN1CCOc2ccccc2C1=O.
What is the InChIKey of 3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide?
The InChIKey is KFLZHOYAEMNUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c13-11(15)5-6-14-7-8-17-10-4-2-1-3-9(10)12(14)16/h1-4H,5-8H2,(H2,13,15).
What are the key properties of 3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide?
3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide has a molecular weight of 234.25 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide is sourced from PubChem (CID 104526792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).