Basic information
- CAS
10159-05-4- Standard SMILES
CCN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21- InChIKey
OGJZLAXQLAPHAL-UHFFFAOYSA-N- Molecular formula
- C19H19ClN2O
- Average molar mass
- 326.8 g/mol
- Monoisotopic mass
- 326.1185909
Names & identifiers
- Preferred name
- Isoquino(2,1-d)(1,4)benzodiazepin-6(7H)-one, 5,9,10,14b-tetrahydro-2-chloro-5-ethyl-
- IUPAC
- 2-chloro-5-ethyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one
- English name
- 2-Chloro-5-ethyl-5,9,10,14b-tetrahydroisoquino[2,1-d][1,4]benzodiazepin-6(7H)-one
- Molecular formula
- C19H19ClN2O
- Molecular weight
- 326.82
Names & synonyms
10159-05-4BRN 07630652-Chloro-5-ethyl5,9,10,14b-tetrahydroisoquino(2,1-d)(1,4)benzodiazepin-6(7H)-oneIsoquino(2,1-d)(1,4)benzodiazepin-6(7H)-one, 5,9,10,14b-tetrahydro-2-chloro-5-ethyl-RefChem:3498552-Chloro-5-ethyl-5,9,10,14b-tetrahydroisoquino[2,1-d][1,4]benzodiazepin-6(7H)-one2-chloro-5-ethyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-oneDTXSID709063832-Chloro-5-ethyl-5,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6(7H)-one5,9,10,14b-Tetrahydro-2-chloro-5-ethylisoquino[2,1-d][1,4]benzodiazepin-6(7H)-oneIsoquino[2,1-d][1,4]benzodiazepin-9(8H)-one, 13-chloro-10-ethyl-5,6,10,14b-tetrahydro-
Database identifiers
- CAS
10159-05-4- PubChem CID
- 25014
- DTXSID
DTXSID70906383- Nikkaji
- J41.115I
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 23.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 457
Physicochemical properties
- Melting point
- 171 · 171-173 °C
- Boiling point
- 507.9 · 507.9±50.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 4.6 · 4.60±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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