Basic information
- Standard SMILES
COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2SCCC(=O)O- InChIKey
VUSBYVLPNZQPMU-UHFFFAOYSA-N- Molecular formula
- C22H19FN2O5S
- Average molar mass
- 442.5 g/mol
- Monoisotopic mass
- 442.09987105
Names & identifiers
- Preferred name
- 3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid
- IUPAC
- 3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid
Names & synonyms
CHEMBL213467SCHEMBL4151280VUSBYVLPNZQPMU-UHFFFAOYSA-NBDBM501871973-(7-(4-fluorobenzyl)-9-hydroxy-5-methoxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinolin-6-ylthio)propanoic acid3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid3-[7-(4-Fluoro-benzyl)-9-hydroxy-5-methoxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinolin-6-ylsulfanyl]-propionic AcidPropanoic acid, 3-[[7-[(4-fluorophenyl)methyl]-7,8-dihydro-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]thio]-
Database identifiers
- PubChem CID
- 10003467
- ChEMBL
CHEMBL213467
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 662
Related reactions
6 records
Compound notes
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