benzyl 6-amino-5,7,7-tricyano-8-(2-fluoro-5-methoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
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Basic information
- CAS
494792-40-4- Standard SMILES
COc1ccc(F)c([C@@H]2[C@H]3CN(C(=O)OCc4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1- InChIKey
RQMIJFNCXIQFAM-LADGPHEKSA-N- Molecular formula
- C27H22FN5O3
- Average molar mass
- 483.5 g/mol
- Monoisotopic mass
- 483.17066774
Names & identifiers
- Preferred name
- benzyl 6-amino-5,7,7-tricyano-8-(2-fluoro-5-methoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
- IUPAC
- benzyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-fluoro-5-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
- English name
- benzyl 6-amino-5,7,7-tricyano-8-(2-fluoro-5-methoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
- Molecular formula
- C27H22FN5O3
- Molecular weight
- 483.49
Names & synonyms
494792-40-4benzyl 6-amino-5,7,7-tricyano-8-(2-fluoro-5-methoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylateAM-807/13104331benzyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-fluoro-5-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylateSTK543959AKOS003683148(8R,8aR)-benzyl 6-amino-5,7,7-tricyano-8-(2-fluoro-5-methoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylatebenzyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-fluoro-5-methoxyphenyl)-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate2(1H)-Isoquinolinecarboxylic acid, 6-amino-5,7,7-tricyano-8-(2-fluoro-5-methoxyphenyl)-3,7,8,8a-tetrahydro-, phenylmethyl ester, (8R,8aR)-
Database identifiers
- CAS
494792-40-4- PubChem CID
- 1394125
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,070
Physicochemical properties
- Boiling point
- 770.5 · 770.5±60.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 3.2 · 3.20±0.60(Predicted)
Related reactions
0 records
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Compound notes
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