2-bromo-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine

C16H10BrF3N2O — CID 118728338

IUPAC2-bromo-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine
SMILESFC(F)(F)c1ccc2c(c1)nc1n2CCOc2ccc(Br)cc2-1
InChIInChI=1S/C16H10BrF3N2O/c17-10-2-4-14-11(8-10)15-21-12-7-9(16(18,19)20)1-3-13(12)22(15)5-6-23-14/h1-4,7-8H,5-6H2
InChIKeyUQTKDBBEVOAFHV-UHFFFAOYSA-N
MW383.17 g/mol
LogP4.88
Rot. Bonds

About 2-bromo-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine

2-bromo-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine (PubChem CID 118728338) has the molecular formula C16H10BrF3N2O and a molecular weight of 383.17 g/mol. Its IUPAC name is 2-bromo-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine.

Molecular Properties

Compound Name2-bromo-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine
PubChem CID118728338
Molecular FormulaC16H10BrF3N2O
Molecular Weight383.17 g/mol
Exact Mass381.99
IUPAC Name2-bromo-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine
SMILESFC(F)(F)c1ccc2c(c1)nc1n2CCOc2ccc(Br)cc2-1
InChIInChI=1S/C16H10BrF3N2O/c17-10-2-4-14-11(8-10)15-21-12-7-9(16(18,19)20)1-3-13(12)22(15)5-6-23-14/h1-4,7-8H,5-6H2
InChIKeyUQTKDBBEVOAFHV-UHFFFAOYSA-N
XLogP4.88
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.17
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bromo-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][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 2-bromo-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine?
The IUPAC name of 2-bromo-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine (CID 118728338) is 2-bromo-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine.
What is the SMILES notation for 2-bromo-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine?
The canonical SMILES for 2-bromo-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine is FC(F)(F)c1ccc2c(c1)nc1n2CCOc2ccc(Br)cc2-1.
What is the InChIKey of 2-bromo-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine?
The InChIKey is UQTKDBBEVOAFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N2O/c17-10-2-4-14-11(8-10)15-21-12-7-9(16(18,19)20)1-3-13(12)22(15)5-6-23-14/h1-4,7-8H,5-6H2.
What are the key properties of 2-bromo-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine?
2-bromo-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine has a molecular weight of 383.17 g/mol, XLogP of 4.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine is sourced from PubChem (CID 118728338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).