6-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine

C15H17F2NO — CID 166549434

IUPAC6-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine
SMILESCC(C)(C#Cc1cccc2c1COCCN2)C(F)F
InChIInChI=1S/C15H17F2NO/c1-15(2,14(16)17)7-6-11-4-3-5-13-12(11)10-19-9-8-18-13/h3-5,14,18H,8-10H2,1-2H3
InChIKeyOTZWXRWOKVZPPT-UHFFFAOYSA-N
MW265.30 g/mol
LogP3.27
Rot. Bonds1

About 6-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine

6-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine (PubChem CID 166549434) has the molecular formula C15H17F2NO and a molecular weight of 265.30 g/mol. Its IUPAC name is 6-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine.

Molecular Properties

Compound Name6-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine
PubChem CID166549434
Molecular FormulaC15H17F2NO
Molecular Weight265.30 g/mol
Exact Mass265.13
IUPAC Name6-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine
SMILESCC(C)(C#Cc1cccc2c1COCCN2)C(F)F
InChIInChI=1S/C15H17F2NO/c1-15(2,14(16)17)7-6-11-4-3-5-13-12(11)10-19-9-8-18-13/h3-5,14,18H,8-10H2,1-2H3
InChIKeyOTZWXRWOKVZPPT-UHFFFAOYSA-N
XLogP3.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-1,2,3,5-tetrahydro-4,1-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 6-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine?
The IUPAC name of 6-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine (CID 166549434) is 6-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine.
What is the SMILES notation for 6-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine?
The canonical SMILES for 6-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine is CC(C)(C#Cc1cccc2c1COCCN2)C(F)F.
What is the InChIKey of 6-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine?
The InChIKey is OTZWXRWOKVZPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO/c1-15(2,14(16)17)7-6-11-4-3-5-13-12(11)10-19-9-8-18-13/h3-5,14,18H,8-10H2,1-2H3.
What are the key properties of 6-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine?
6-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine has a molecular weight of 265.30 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine is sourced from PubChem (CID 166549434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).