2-Benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one

HCID 347347

Notes Reactions

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Basic information

CAS: 7511-21-9
Standard SMILES: O=C1CCC2CN(C(=O)c3ccccc3)CCC2C1
InChIKey: OSZFDJVZOKTWRW-UHFFFAOYSA-N
Molecular formula: C16H19NO2
Average molar mass: 257.33 g/mol
Monoisotopic mass: 257.14157885

Names & identifiers

Preferred name: 2-Benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
IUPAC: 2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one

Names & synonyms

NSC4059837511-21-92-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-oneSCHEMBL7323972DTXSID80324190NSC618336NSC-405983NSC-6183362-Benzoyloctahydroisoquinolin-6(2H)-one

Database identifiers

CAS: 7511-21-9
PubChem CID: 347347
DTXSID: DTXSID80324190

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 37.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 19
Formal charge: 0
Complexity: 360

Related reactions

3 records

New reaction record

HRID 194527As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 1560227As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 2313759As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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