7-bromo-2-tert-butyl-5-cyclohexylidene-4-phenyl-1,3-benzodiazepine

C25H27BrN2 — CID 162406212

IUPAC7-bromo-2-tert-butyl-5-cyclohexylidene-4-phenyl-1,3-benzodiazepine
SMILESCC(C)(C)C1=Nc2ccc(Br)cc2C(=C2CCCCC2)C(c2ccccc2)=N1
InChIInChI=1S/C25H27BrN2/c1-25(2,3)24-27-21-15-14-19(26)16-20(21)22(17-10-6-4-7-11-17)23(28-24)18-12-8-5-9-13-18/h5,8-9,12-16H,4,6-7,10-11H2,1-3H3
InChIKeyWWENCKNYZZQEME-UHFFFAOYSA-N
MW435.41 g/mol
LogP7.75
Rot. Bonds1

About 7-bromo-2-tert-butyl-5-cyclohexylidene-4-phenyl-1,3-benzodiazepine

7-bromo-2-tert-butyl-5-cyclohexylidene-4-phenyl-1,3-benzodiazepine (PubChem CID 162406212) has the molecular formula C25H27BrN2 and a molecular weight of 435.41 g/mol. Its IUPAC name is 7-bromo-2-tert-butyl-5-cyclohexylidene-4-phenyl-1,3-benzodiazepine.

Molecular Properties

Compound Name7-bromo-2-tert-butyl-5-cyclohexylidene-4-phenyl-1,3-benzodiazepine
PubChem CID162406212
Molecular FormulaC25H27BrN2
Molecular Weight435.41 g/mol
Exact Mass434.14
IUPAC Name7-bromo-2-tert-butyl-5-cyclohexylidene-4-phenyl-1,3-benzodiazepine
SMILESCC(C)(C)C1=Nc2ccc(Br)cc2C(=C2CCCCC2)C(c2ccccc2)=N1
InChIInChI=1S/C25H27BrN2/c1-25(2,3)24-27-21-15-14-19(26)16-20(21)22(17-10-6-4-7-11-17)23(28-24)18-12-8-5-9-13-18/h5,8-9,12-16H,4,6-7,10-11H2,1-3H3
InChIKeyWWENCKNYZZQEME-UHFFFAOYSA-N
XLogP7.75
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.41
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-bromo-2-tert-butyl-5-cyclohexylidene-4-phenyl-1,3-benzodiazepine 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-bromo-2-tert-butyl-5-cyclohexylidene-4-phenyl-1,3-benzodiazepine?
The IUPAC name of 7-bromo-2-tert-butyl-5-cyclohexylidene-4-phenyl-1,3-benzodiazepine (CID 162406212) is 7-bromo-2-tert-butyl-5-cyclohexylidene-4-phenyl-1,3-benzodiazepine.
What is the SMILES notation for 7-bromo-2-tert-butyl-5-cyclohexylidene-4-phenyl-1,3-benzodiazepine?
The canonical SMILES for 7-bromo-2-tert-butyl-5-cyclohexylidene-4-phenyl-1,3-benzodiazepine is CC(C)(C)C1=Nc2ccc(Br)cc2C(=C2CCCCC2)C(c2ccccc2)=N1.
What is the InChIKey of 7-bromo-2-tert-butyl-5-cyclohexylidene-4-phenyl-1,3-benzodiazepine?
The InChIKey is WWENCKNYZZQEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2/c1-25(2,3)24-27-21-15-14-19(26)16-20(21)22(17-10-6-4-7-11-17)23(28-24)18-12-8-5-9-13-18/h5,8-9,12-16H,4,6-7,10-11H2,1-3H3.
What are the key properties of 7-bromo-2-tert-butyl-5-cyclohexylidene-4-phenyl-1,3-benzodiazepine?
7-bromo-2-tert-butyl-5-cyclohexylidene-4-phenyl-1,3-benzodiazepine has a molecular weight of 435.41 g/mol, XLogP of 7.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-tert-butyl-5-cyclohexylidene-4-phenyl-1,3-benzodiazepine is sourced from PubChem (CID 162406212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).