8-bromo-6-[(4-tert-butylphenyl)sulfonyl]-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepine

HCID 59618636

Basic information

Standard SMILES
CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3ccc(Br)cc32)cc1
InChIKey
LEPBKRWZPUYSQZ-UHFFFAOYSA-N
Molecular formula
C23H21BrF3N3O2S
Average molar mass
540.4 g/mol
Monoisotopic mass
539.049

Names & identifiers

Preferred name
8-bromo-6-[(4-tert-butylphenyl)sulfonyl]-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepine
IUPAC
8-bromo-6-(4-tert-butylphenyl)sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine

Names & synonyms

8-bromo-6-[(4-tert-butylphenyl)sulfonyl]-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepineSCHEMBL10850878-Bromo-6-[(4-tert-butylphenyl)sulfonyl]-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido-[2,3-b][1,5]benzodiazepine

Database identifiers

PubChem CID
59618636

Properties

Computed structural properties

XLogP
6.3
Topological polar surface area
70.7 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
8
Rotatable bonds
3
Heavy atoms
33

Related reactions

18 records

Compound notes

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