2-(3-methoxyphenyl)-9-(tetrahydrofuran-2-yl)-7,8-dihydro-[1,4]diazepino[7,1-a]isoquinolin-5(4H)-one
Basic information
- Standard SMILES
COc1cccc(C2=NCC(=O)N3CCc4c(cccc4C4CCCO4)C3=C2)c1- InChIKey
CRJRLSUPZUHATG-UHFFFAOYSA-N- Molecular formula
- C24H24N2O3
- Average molar mass
- 388.5 g/mol
- Monoisotopic mass
- 388.17869263
Names & identifiers
- Preferred name
- 2-(3-methoxyphenyl)-9-(tetrahydrofuran-2-yl)-7,8-dihydro-[1,4]diazepino[7,1-a]isoquinolin-5(4H)-one
- IUPAC
- 2-(3-methoxyphenyl)-9-(oxolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
Names & synonyms
CHEMBL3702406SCHEMBL15487191SCHEMBL15489516CRJRLSUPZUHATG-UHFFFAOYSA-NBDBM136002US8853203, 572-(3-methoxyphenyl)-9-(tetrahydrofuran-2-yl)-7,8-dihydro-[1,4]diazepino[7,1-a]isoquinolin-5(4H)-one
Database identifiers
- PubChem CID
- 89979519
- ChEMBL
CHEMBL3702406
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 51.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 688
Related reactions
2 records
Compound notes
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