Basic information
- Standard SMILES
COCCN1Cc2c(cc(Br)c3[nH]ncc23)C[C@@H](CC(=O)O)C1=O- InChIKey
JTVMTLDNLPSLQE-JTQLQIEISA-N- Molecular formula
- C16H18BrN3O4
- Average molar mass
- 396.24 g/mol
- Monoisotopic mass
- 395.04807
Names & identifiers
- Preferred name
- [(S)-4-Bromo-9-(2-methoxy-ethyl)-8-oxo-3,6,7,8,9,10-hexahydro-2,3,9-triaza-cyclohept[e]inden-7-yl]-acetic acid
- IUPAC
- 2-[(7S)-4-bromo-9-(2-methoxyethyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid
Names & synonyms
SCHEMBL3879907JTVMTLDNLPSLQE-JTQLQIEISA-N[(S)-4-Bromo-9-(2-methoxy-ethyl)-8-oxo-3,6,7,8,9,10-hexahydro-2,3,9-triaza-cyclohept[e]inden-7-yl]-acetic acid
Database identifiers
- PubChem CID
- 59731997
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 95.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 492
Related reactions
6 records
Compound notes
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