Basic information
- Standard SMILES
CCOC(=O)C(C)c1ccc(OC)c(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)c1- InChIKey
BESKFQMCVHWQLG-UHFFFAOYSA-N- Molecular formula
- C29H30FNO5
- Average molar mass
- 491.5 g/mol
- Monoisotopic mass
- 491.21080122
Names & identifiers
- Preferred name
- (+/-)-8-[5-(1-Ethoxycarbonyl-ethyl)-2-methoxy-phenyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid benzyl ester
- IUPAC
- benzyl 8-[5-(1-ethoxy-1-oxopropan-2-yl)-2-methoxyphenyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
Names & synonyms
SCHEMBL15056144BESKFQMCVHWQLG-UHFFFAOYSA-N(+/-)-8-[5-(1-Ethoxycarbonyl-ethyl)-2-methoxy-phenyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid benzyl ester
Database identifiers
- PubChem CID
- 89648690
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 65.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 728
Related reactions
2 records
Compound notes
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