Basic information
- CAS
82802-95-7- Standard SMILES
COc1cc2c(cc1OC)C1c3cc(OC)c(OC)c(OC)c3N=C(c3ccc(Br)cc3)CN1CC2- InChIKey
CEGUZFHZPIISMF-UHFFFAOYSA-N- Molecular formula
- C28H29BrN2O5
- Average molar mass
- 553.4 g/mol
- Monoisotopic mass
- 552.12598
Names & identifiers
- Preferred name
- Isoquino(2,1-d)(1,4)benzodiazepine, 7,9,10,14b-tetrahydro-6-(p-bromophenyl)-2,3,4,12,13-pentamethoxy-
- IUPAC
- 6-(4-bromophenyl)-2,3,4,12,13-pentamethoxy-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine
Names & synonyms
82802-95-7Isoquino(2,1-d)(1,4)benzodiazepine, 7,9,10,14b-tetrahydro-6-(p-bromophenyl)-2,3,4,12,13-pentamethoxy-RefChem:3498726-(4-bromophenyl)-2,3,4,12,13-pentamethoxy-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepineDTXSID801002914
Database identifiers
- CAS
82802-95-7- PubChem CID
- 54916
- DTXSID
DTXSID801002914- Nikkaji
- J68.827D
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 61.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 762
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…