Basic information
- CAS
4191-05-3- Standard SMILES
C[NH2+]CCCN1C(=O)C[NH2+]C(c2ccccc2F)c2cc(Cl)ccc21.[Cl-].[Cl-]- InChIKey
ANSDFYDJRIUSGG-UHFFFAOYSA-N- Molecular formula
- C19H23Cl3FN3O
- Average molar mass
- 434.8 g/mol
- Monoisotopic mass
- 433.089074
Names & identifiers
- Preferred name
- 2H-1,4-Benzodiazepin-2-one, 1,3,4,5-tetrahydro-7-chloro-5-(o-fluorophenyl)-1-(3-(methylamino)propyl)-, dihydrochloride, hydrate
- IUPAC
- 3-[7-chloro-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-4-ium-1-yl]propyl-methylazanium dichloride
Names & synonyms
4191-05-32H-1,4-Benzodiazepin-2-one, 1,3,4,5-tetrahydro-7-chloro-5-(o-fluorophenyl)-1-(3-(methylamino)propyl)-, dihydrochloride, hydrateRefChem:267857
Database identifiers
- CAS
4191-05-3- PubChem CID
- 20159
Properties
Computed structural properties
- Topological polar surface area
- 53.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 452
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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