Basic information
- Standard SMILES
COC(=O)c1ccc(-c2ccc3c(c2)CN(c2ncnc(C)c2Cc2ccc(F)cc2)CCO3)cc1- InChIKey
YVLIVBMQYIUBMS-UHFFFAOYSA-N- Molecular formula
- C29H26FN3O3
- Average molar mass
- 483.5 g/mol
Names & identifiers
- Preferred name
- Methyl 4-(4-{5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate
- IUPAC
- methyl 4-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzoate
Names & synonyms
SCHEMBL856409YVLIVBMQYIUBMS-UHFFFAOYSA-Nmethyl 4-(4-{5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate
Database identifiers
- PubChem CID
- 49839712
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 710
Related reactions
2 records
Compound notes
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