8-Chloro-1-(4-hydroxy-4-phenyl-cyclohexyl)-4H,6H-2,3,5,10b-tetraaza-benzo[e]azulene-5-carboxylic acid tert-butyl ester
Basic information
- Standard SMILES
CC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(O)(c3ccccc3)CC2)C1- InChIKey
PQOBELSJLRZXLE-UHFFFAOYSA-N- Molecular formula
- C27H31ClN4O3
- Average molar mass
- 495 g/mol
- Monoisotopic mass
- 494.2084686
Names & identifiers
- Preferred name
- 8-Chloro-1-(4-hydroxy-4-phenyl-cyclohexyl)-4H,6H-2,3,5,10b-tetraaza-benzo[e]azulene-5-carboxylic acid tert-butyl ester
- IUPAC
- tert-butyl 8-chloro-1-(4-hydroxy-4-phenylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
Names & synonyms
SCHEMBL2519124PQOBELSJLRZXLE-UHFFFAOYSA-N8-Chloro-1-(4-hydroxy-4-phenyl-cyclohexyl)-4H,6H-2,3,5,10b-tetraaza-benzo[e]azulene-5-carboxylic acid tert-butyl ester
Database identifiers
- PubChem CID
- 67436883
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 80.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 747
Related reactions
2 records
Compound notes
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