4-[(1S)-1-[[(3R)-2-(2-(4-fluorophenoxy)ethyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid hydrochloride
Basic information
- Standard SMILES
C[C@H](NC(=O)[C@H]1Cc2ccccc2CN1CCOc1ccc(F)cc1)c1ccc(C(=O)O)cc1.Cl- InChIKey
QJJKDGCSNJLQOP-CDAQVASYSA-N- Molecular formula
- C27H28ClFN2O4
- Average molar mass
- 499 g/mol
- Monoisotopic mass
- 498.1721632
Names & identifiers
- Preferred name
- 4-[(1S)-1-[[(3R)-2-(2-(4-fluorophenoxy)ethyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid hydrochloride
- IUPAC
- 4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride
Names & synonyms
SCHEMBL17510803QJJKDGCSNJLQOP-CDAQVASYSA-N4-[(1S)-1-[[(3R)-2-(2-(4-fluorophenoxy)ethyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid hydrochloride
Database identifiers
- PubChem CID
- 86280673
Properties
Computed structural properties
- Topological polar surface area
- 78.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 676
Related reactions
1 records
Compound notes
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