2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide

C11H11ClN2O3 — CID 166415004

IUPAC2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide
SMILESO=C(CCl)Nc1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C11H11ClN2O3/c12-6-10(15)14-7-1-2-9-8(5-7)11(16)13-3-4-17-9/h1-2,5H,3-4,6H2,(H,13,16)(H,14,15)
InChIKeyCVZPJJZSUJKGOA-UHFFFAOYSA-N
MW254.67 g/mol
LogP0.99
Rot. Bonds2

About 2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide

2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide (PubChem CID 166415004) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide
PubChem CID166415004
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide
SMILESO=C(CCl)Nc1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C11H11ClN2O3/c12-6-10(15)14-7-1-2-9-8(5-7)11(16)13-3-4-17-9/h1-2,5H,3-4,6H2,(H,13,16)(H,14,15)
InChIKeyCVZPJJZSUJKGOA-UHFFFAOYSA-N
XLogP0.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(2,3-dihydro-1-benzofuran-5-yl)acetamide
CID 43701447
7-(oxetan-3-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 175865298
7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526353
7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 175865266
2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid
CID 104526044
7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167925012
7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 113422799
7-(5-bromofuran-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525490
N-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 138024236
5-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 136565497
7-[1-(ethylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525925
7-[2,2-dimethyl-1-(propylamino)propyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525951

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide?
The IUPAC name of 2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide (CID 166415004) is 2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide?
The canonical SMILES for 2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide is O=C(CCl)Nc1ccc2c(c1)C(=O)NCCO2.
What is the InChIKey of 2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide?
The InChIKey is CVZPJJZSUJKGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c12-6-10(15)14-7-1-2-9-8(5-7)11(16)13-3-4-17-9/h1-2,5H,3-4,6H2,(H,13,16)(H,14,15).
What are the key properties of 2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide?
2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide has a molecular weight of 254.67 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide is sourced from PubChem (CID 166415004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).