9-chloro-7-ethyl-3,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine;ethane

C15H24ClNO — CID 166553399

IUPAC9-chloro-7-ethyl-3,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine;ethane
SMILESCC.CCc1cc(Cl)c2c(c1)CN(C)C(C)CO2
InChIInChI=1S/C13H18ClNO.C2H6/c1-4-10-5-11-7-15(3)9(2)8-16-13(11)12(14)6-10;1-2/h5-6,9H,4,7-8H2,1-3H3;1-2H3
InChIKeyOBEIZPKPKBXJSZ-UHFFFAOYSA-N
MW269.82 g/mol
LogP4.14
Rot. Bonds1

About 9-chloro-7-ethyl-3,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine;ethane

9-chloro-7-ethyl-3,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine;ethane (PubChem CID 166553399) has the molecular formula C15H24ClNO and a molecular weight of 269.82 g/mol. Its IUPAC name is 9-chloro-7-ethyl-3,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine;ethane.

Molecular Properties

Compound Name9-chloro-7-ethyl-3,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine;ethane
PubChem CID166553399
Molecular FormulaC15H24ClNO
Molecular Weight269.82 g/mol
Exact Mass269.15
IUPAC Name9-chloro-7-ethyl-3,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine;ethane
SMILESCC.CCc1cc(Cl)c2c(c1)CN(C)C(C)CO2
InChIInChI=1S/C13H18ClNO.C2H6/c1-4-10-5-11-7-15(3)9(2)8-16-13(11)12(14)6-10;1-2/h5-6,9H,4,7-8H2,1-3H3;1-2H3
InChIKeyOBEIZPKPKBXJSZ-UHFFFAOYSA-N
XLogP4.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-chloro-7-ethyl-3,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine;ethane 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 9-chloro-7-ethyl-3,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine;ethane?
The IUPAC name of 9-chloro-7-ethyl-3,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine;ethane (CID 166553399) is 9-chloro-7-ethyl-3,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine;ethane.
What is the SMILES notation for 9-chloro-7-ethyl-3,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine;ethane?
The canonical SMILES for 9-chloro-7-ethyl-3,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine;ethane is CC.CCc1cc(Cl)c2c(c1)CN(C)C(C)CO2.
What is the InChIKey of 9-chloro-7-ethyl-3,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine;ethane?
The InChIKey is OBEIZPKPKBXJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO.C2H6/c1-4-10-5-11-7-15(3)9(2)8-16-13(11)12(14)6-10;1-2/h5-6,9H,4,7-8H2,1-3H3;1-2H3.
What are the key properties of 9-chloro-7-ethyl-3,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine;ethane?
9-chloro-7-ethyl-3,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine;ethane has a molecular weight of 269.82 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-ethyl-3,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine;ethane is sourced from PubChem (CID 166553399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).