Basic information
- CAS
82802-88-8- Standard SMILES
COc1cc2c(cc1OC)C1c3ccc(Cl)cc3NC(=O)CN1CC2- InChIKey
VTYQCFUJOKUXOX-UHFFFAOYSA-N- Molecular formula
- C19H19ClN2O3
- Average molar mass
- 358.8 g/mol
- Monoisotopic mass
- 358.1084202
Names & identifiers
- Preferred name
- Isoquino(2,1-d)(1,4)benzodiazepin-6(7H)-one, 5,9,10,14b-tetrahydro-3-chloro-12,13-dimethoxy-
- IUPAC
- 3-chloro-12,13-dimethoxy-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one
- English name
- 3-Chloro-12,13-dimethoxy-5,9,10,14b-tetrahydroisoquino(2,1-d)(1,4)benz odiazepin-6(7H)-one
- Molecular formula
- C19H19ClN2O3
- Molecular weight
- 358.82
Names & synonyms
BRN 071221882802-88-83-Chloro-12,13-dimethoxy-5,9,10,14b-tetrahydroisoquino(2,1-d)(1,4)benzodiazepin-6(7H)-oneIsoquino(2,1-d)(1,4)benzodiazepin-6(7H)-one, 5,9,10,14b-tetrahydro-3-chloro-12,13-dimethoxy-Isoquino(2,1-d)(1,4)benzodiazepin-6(7H)-one, 3-chloro-5,9,10,14b-tetrahydro-12,13-dimethoxy-RefChem:349858DTXSID0010029103-Chloro-12,13-dimethoxy-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-olIsoquino[2,1-d]-1,4-benzodiazepin-2(3H)-one, 13-chloro-1,5,6,10b-tetrahydro-8,9-dimethoxy-3-Chloro-12,13-dimethoxy-5,9,10,14b-tetrahydroisoquino(2,1-d)(1,4)benz odiazepin-6(7H)-one
Database identifiers
- CAS
82802-88-8- PubChem CID
- 54912
- DTXSID
DTXSID001002910- Nikkaji
- J68.831B
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 50.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 505
Physicochemical properties
- Boiling point
- 507.7 · 507.7±50.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 13.47 · 13.47±0.20(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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