7-chloro-5-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

C11H14ClNO — CID 83703329

IUPAC7-chloro-5-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCCC1NCCOc2ccc(Cl)cc21
InChIInChI=1S/C11H14ClNO/c1-2-10-9-7-8(12)3-4-11(9)14-6-5-13-10/h3-4,7,10,13H,2,5-6H2,1H3
InChIKeyOBPSWSSAKBPRIL-UHFFFAOYSA-N
MW211.69 g/mol
LogP2.77
Rot. Bonds1

About 7-chloro-5-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

7-chloro-5-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 83703329) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 7-chloro-5-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name7-chloro-5-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID83703329
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name7-chloro-5-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCCC1NCCOc2ccc(Cl)cc21
InChIInChI=1S/C11H14ClNO/c1-2-10-9-7-8(12)3-4-11(9)14-6-5-13-10/h3-4,7,10,13H,2,5-6H2,1H3
InChIKeyOBPSWSSAKBPRIL-UHFFFAOYSA-N
XLogP2.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-chloro-5-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 7-chloro-5-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 83703329) is 7-chloro-5-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 7-chloro-5-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 7-chloro-5-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine is CCC1NCCOc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-5-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is OBPSWSSAKBPRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-2-10-9-7-8(12)3-4-11(9)14-6-5-13-10/h3-4,7,10,13H,2,5-6H2,1H3.
What are the key properties of 7-chloro-5-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
7-chloro-5-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 211.69 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 83703329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).