Basic information
- Standard SMILES
CC(C)(C)OC(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CO)C1- InChIKey
FTINHZODKGCUIK-JOCHJYFZSA-N- Molecular formula
- C22H26FN3O3
- Average molar mass
- 399.5 g/mol
Names & identifiers
- Preferred name
- (R)-1-(4-fluorophenyl)-4a-hydroxymethyl-1,4,4a,5,7,8-hexahydro-1,2,6-triazacyclopenta[b]naphthalene-6-carboxylic acid tert-butyl ester
- IUPAC
- tert-butyl (4aR)-1-(4-fluorophenyl)-4a-(hydroxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
Names & synonyms
SCHEMBL725077FTINHZODKGCUIK-JOCHJYFZSA-N(R)-1-(4-fluoro-phenyl)-4a-hydroxymethyl-1,4,4a,5,7,8-hexahydro-1,2,6-triaza-cyclopenta[b]naphthalene-6-carboxylic acid tert-butyl ester(R)-1-(4-fluoro-phenyl)-4a-hydroxymethyl-1,4,4a,5,7,8-hexahydro-1,2,6-triazacyclopenta[b]naphthalene-6-carboxylic acid tert-butyl ester(R)-1-(4-fluorophenyl)-4a-hydroxymethyl-1,4,4a,5,7,8-hexahydro-1,2,6-triazacyclopenta[b]naphthalene-6-carboxylic acid tert-butyl ester
Database identifiers
- PubChem CID
- 66780366
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 67.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 656
Related reactions
3 records
Compound notes
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