Basic information
- Standard SMILES
CC(C)Oc1cc(CC(=O)OC(C)(C)C)ccc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)CC2- InChIKey
ISUUKELJZQVCAR-UHFFFAOYSA-N- Molecular formula
- C32H36FNO5
- Average molar mass
- 533.6 g/mol
Names & identifiers
- Preferred name
- 8-(4-tert-Butoxycarbonylmethyl-2-isopropoxy-phenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid benzyl ester
- IUPAC
- benzyl 5-fluoro-8-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-propan-2-yloxyphenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
Names & synonyms
SCHEMBL15057043ISUUKELJZQVCAR-UHFFFAOYSA-N8-(4-tert-Butoxycarbonylmethyl-2-isopropoxy-phenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid benzyl ester
Database identifiers
- PubChem CID
- 89649372
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 65.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 807
Related reactions
1 records
Compound notes
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