Basic information
- CAS
41958-52-5- Standard SMILES
C[C@H]1[C@H](c2ccccc2)c2ccccc2C(=O)N1C- InChIKey
AWRSALJVHLUCAT-BLLLJJGKSA-N- Molecular formula
- C17H17NO
- Average molar mass
- 251.32 g/mol
- Monoisotopic mass
- 251.13101417
Names & identifiers
- Preferred name
- 1(2H)-Isocarbostyril, 3,4-dihydro-2,3-dimethyl-4-phenyl-, (E)-
- IUPAC
- (3S,4R)-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinolin-1-one
Names & synonyms
BRN 14691121(2H)-ISOCARBOSTYRIL, 3,4-DIHYDRO-2,3-DIMETHYL-4-PHENYL-, (E)-1(2H)-Isoquinolone, 3,4-dihydro-2,3-dimethyl-4-phenyl-, (E)-DTXSID50194781trans-3,4-Dihydro-2,3-dimethyl-4-phenyl-1(2H)-isocarbostyril41958-52-5RefChem:211476DTXCID90117272(3S,4R)-2,3-Dimethyl-4-phenyl-3,4-dihydroisoquinolin-1(2H)-one
Database identifiers
- CAS
41958-52-5- PubChem CID
- 39052
- DTXSID
DTXSID50194781
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 334
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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