3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid

HCID 10003467

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

Related reactions

6 records

Compound notes

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