[(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

HCID 59731997

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

Related reactions

6 records

Compound notes

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