Basic information
- CAS
1972-74-3- Standard SMILES
CC[NH+](CC)CCN1C(=O)C[NH2+]C(c2ccccc2F)c2cc(Cl)ccc21.[Cl-].[Cl-]- InChIKey
XNKXLMDFIPIZOB-UHFFFAOYSA-N- Molecular formula
- C21H27Cl3FN3O
- Average molar mass
- 462.8 g/mol
- Monoisotopic mass
- 461.120374
Names & identifiers
- Preferred name
- 2H-1,4-Benzodiazepin-2-one, 1,3,4,5-tetrahydro-7-chloro-1-(2-(diethylamino)ethyl)-5-(o-fluorophenyl)-, dihydrochloride
- IUPAC
- 2-[7-chloro-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-4-ium-1-yl]ethyl-diethylazanium dichloride
Names & synonyms
1972-74-32H-1,4-Benzodiazepin-2-one, 1,3,4,5-tetrahydro-7-chloro-1-(2-(diethylamino)ethyl)-5-(o-fluorophenyl)-, dihydrochlorideRefChem:267854
Database identifiers
- CAS
1972-74-3- PubChem CID
- 16079
Properties
Computed structural properties
- Topological polar surface area
- 41.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 490
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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