Basic information
- CAS
36535-93-0- Standard SMILES
O=C1[C@@H]2CC[C@H](N3CCN(c4ccccc4)CC3)[C@H]1Cc1ccccc12- InChIKey
AVOVUWSBNQIVFM-VSKRKVRLSA-N- Molecular formula
- C23H26N2O
- Average molar mass
- 346.5 g/mol
- Monoisotopic mass
- 346.20451346
Names & identifiers
- Preferred name
- 5,9-Methanobenzocycloocten-11-one, 5,6,7,8,9,10-hexahydro-8-(4-phenyl-1-piperazinyl)-, (5-alpha,8-beta,9-alpha)-
- IUPAC
- (1R,9R,10S)-10-(4-phenylpiperazin-1-yl)tricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-one
Names & synonyms
BRN 089605736535-93-05,9-Methanobenzocycloocten-11-one, 5,6,7,8,9,10-hexahydro-8-(4-phenyl-1-piperazinyl)-, (5-alpha,8-beta,9-alpha)-RefChem:299001(5r,8s,9r)-8-(4-phenylpiperazin-1-yl)-5,6,7,8,9,10-hexahydro-5,9-methanobenzo[8]annulen-11-oneDTXSID309578368-(4-Phenylpiperazin-1-yl)-5,6,7,8,9,10-hexahydro-5,9-methanobenzo[8]annulen-11-one
Database identifiers
- CAS
36535-93-0- PubChem CID
- 215869
- DTXSID
DTXSID30957836
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 23.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 506
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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