Basic information
- Standard SMILES
O=C(O)C[C@H]1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O- InChIKey
PVDGZHKJXXVONO-MRXNPFEDSA-N- Molecular formula
- C22H24F3N3O4
- Average molar mass
- 451.4 g/mol
Names & identifiers
- Preferred name
- [3-Oxo-8-[3-(pyridin-2-ylamino)-propoxy]-2-(2,2,2-trifluoro-ethyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-4-yl]-acetic acid
- IUPAC
- 2-[(4R)-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
Names & synonyms
CHEMBL86991[3-Oxo-8-[3-(pyridin-2-ylamino)-propoxy]-2-(2,2,2-trifluoro-ethyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-4-yl]-acetic acidSCHEMBL983500SCHEMBL30856550BDBM50083760(R)-3-oxo-8-[3-(pyridin-2-ylamino)-1-propyloxy]-2-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1H-2-benzazepine-4-acetic acid
Database identifiers
- PubChem CID
- 11762165
- ChEMBL
CHEMBL86991- Nikkaji
- J1.266.462A
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 91.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 9
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 634
Related reactions
1 records
Compound notes
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