Basic information
- Standard SMILES
CC(C)CNc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccncc3)c1)=N2- InChIKey
JEFCCDKYPMEVOB-UHFFFAOYSA-N- Molecular formula
- C25H23F3N4O
- Average molar mass
- 452.5 g/mol
- Monoisotopic mass
- 452.18239586
Names & identifiers
- Preferred name
- 7-Isobutylamino-4-(3-pyridin-4-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
- IUPAC
- 7-(2-methylpropylamino)-4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
Names & synonyms
7-Isobutylamino-4-(3-pyridin-4-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-oneSCHEMBL6478448
Database identifiers
- PubChem CID
- 22317865
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 704
Related reactions
2 records
Compound notes
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