2-(2-bromophenyl)-6,6-dimethyl-1,4-oxazepane

C13H18BrNO — CID 115362109

IUPAC2-(2-bromophenyl)-6,6-dimethyl-1,4-oxazepane
SMILESCC1(C)CNCC(c2ccccc2Br)OC1
InChIInChI=1S/C13H18BrNO/c1-13(2)8-15-7-12(16-9-13)10-5-3-4-6-11(10)14/h3-6,12,15H,7-9H2,1-2H3
InChIKeyKYVFKDDOHVPBPG-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.14
Rot. Bonds1

About 2-(2-bromophenyl)-6,6-dimethyl-1,4-oxazepane

2-(2-bromophenyl)-6,6-dimethyl-1,4-oxazepane (PubChem CID 115362109) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 2-(2-bromophenyl)-6,6-dimethyl-1,4-oxazepane.

Molecular Properties

Compound Name2-(2-bromophenyl)-6,6-dimethyl-1,4-oxazepane
PubChem CID115362109
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name2-(2-bromophenyl)-6,6-dimethyl-1,4-oxazepane
SMILESCC1(C)CNCC(c2ccccc2Br)OC1
InChIInChI=1S/C13H18BrNO/c1-13(2)8-15-7-12(16-9-13)10-5-3-4-6-11(10)14/h3-6,12,15H,7-9H2,1-2H3
InChIKeyKYVFKDDOHVPBPG-UHFFFAOYSA-N
XLogP3.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2-bromophenyl)-6,6-dimethyl-1,4-oxazepane 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 2-(2-bromophenyl)-6,6-dimethyl-1,4-oxazepane?
The IUPAC name of 2-(2-bromophenyl)-6,6-dimethyl-1,4-oxazepane (CID 115362109) is 2-(2-bromophenyl)-6,6-dimethyl-1,4-oxazepane.
What is the SMILES notation for 2-(2-bromophenyl)-6,6-dimethyl-1,4-oxazepane?
The canonical SMILES for 2-(2-bromophenyl)-6,6-dimethyl-1,4-oxazepane is CC1(C)CNCC(c2ccccc2Br)OC1.
What is the InChIKey of 2-(2-bromophenyl)-6,6-dimethyl-1,4-oxazepane?
The InChIKey is KYVFKDDOHVPBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-13(2)8-15-7-12(16-9-13)10-5-3-4-6-11(10)14/h3-6,12,15H,7-9H2,1-2H3.
What are the key properties of 2-(2-bromophenyl)-6,6-dimethyl-1,4-oxazepane?
2-(2-bromophenyl)-6,6-dimethyl-1,4-oxazepane has a molecular weight of 284.20 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-6,6-dimethyl-1,4-oxazepane is sourced from PubChem (CID 115362109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).