7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C11H12ClNO2 — CID 82473509

IUPAC7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1CCOc2ccc(CCCl)cc2N1
InChIInChI=1S/C11H12ClNO2/c12-5-3-8-1-2-10-9(7-8)13-11(14)4-6-15-10/h1-2,7H,3-6H2,(H,13,14)
InChIKeyHOAXOKZEYHHEBJ-UHFFFAOYSA-N
MW225.67 g/mol
LogP2.19
Rot. Bonds2

About 7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82473509) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82473509
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1CCOc2ccc(CCCl)cc2N1
InChIInChI=1S/C11H12ClNO2/c12-5-3-8-1-2-10-9(7-8)13-11(14)4-6-15-10/h1-2,7H,3-6H2,(H,13,14)
InChIKeyHOAXOKZEYHHEBJ-UHFFFAOYSA-N
XLogP2.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pentanoic acid
CID 82501267
N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide
CID 110790118
7-hydroxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82490641
7-[(cyclobutylamino)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82498132
2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid
CID 82485904
7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one
CID 116994731
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
7-(2-oxo-2-piperidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 110770706
N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide
CID 110783827
N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-phenylpropanamide
CID 110783785
N-benzyl-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770722
1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea
CID 110775255

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82473509) is 7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is O=C1CCOc2ccc(CCCl)cc2N1.
What is the InChIKey of 7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is HOAXOKZEYHHEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c12-5-3-8-1-2-10-9(7-8)13-11(14)4-6-15-10/h1-2,7H,3-6H2,(H,13,14).
What are the key properties of 7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 225.67 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82473509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).