Basic information
- CAS
54971-45-8- Standard SMILES
COc1cc2c(cc1OC)C1c3ccccc3NC(=O)C(c3ccccc3)N1CC2- InChIKey
FSOFEJREGFIHQG-UHFFFAOYSA-N- Molecular formula
- C25H24N2O3
- Average molar mass
- 400.5 g/mol
- Monoisotopic mass
- 400.17869263
Names & identifiers
- Preferred name
- 5H-Isoquino(2,1-d)(1,4)benzodiazepin-6-one, 7,9,10,14b-tetrahydro-12,13-dimethoxy-7-phenyl-
- IUPAC
- 12,13-dimethoxy-7-phenyl-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one
Names & synonyms
5H-Isoquino(2,1-d)(1,4)benzodiazepin-6-one, 7,9,10,14b-tetrahydro-12,13-dimethoxy-7-phenyl-54971-45-812,13-Dimethoxy-7-phenyl-7,9,10-14b-tetrahydro-5H-isoquino(2,1-d)(1,4)benzodiazepin-6-oneRefChem:305690DTXSID5097032512,13-Dimethoxy-7-phenyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-ol
Database identifiers
- CAS
54971-45-8- PubChem CID
- 41269
- DTXSID
DTXSID50970325- Nikkaji
- J68.838J
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 50.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 607
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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