tert-Butyl 3(R)-[(1S,2S)-2-(Acetylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-5-bromo-8-methoxy-3,4-dihydroisoquinoline-2(1H)-carboxylate
Basic information
- Standard SMILES
COc1ccc(Br)c2c1CN(C(=O)OC(C)(C)C)[C@@H]([C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)C2- InChIKey
XNUXOOVMQDCEPZ-ZDXQCDESSA-N- Molecular formula
- C26H31BrF2N2O5
- Average molar mass
- 569.4 g/mol
- Monoisotopic mass
- 568.13844
Names & identifiers
- Preferred name
- tert-Butyl 3(R)-[(1S,2S)-2-(Acetylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-5-bromo-8-methoxy-3,4-dihydroisoquinoline-2(1H)-carboxylate
- IUPAC
- tert-butyl (3R)-3-[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-hydroxypropyl]-5-bromo-8-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
Names & synonyms
SCHEMBL4356942XNUXOOVMQDCEPZ-ZDXQCDESSA-Ntert-Butyl 3(R)-[(1S,2S)-2-(Acetylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-5-bromo-8-methoxy-3,4-dihydroisoquinoline-2(1H)-carboxylate
Database identifiers
- PubChem CID
- 69014743
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 88.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 759
Related reactions
2 records
Compound notes
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