7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1-methylsulfonylethyl)-8H-pyrrolo[3,4-g]quinolin-6-one

C21H19FN2O4S — CID 58836688

IUPAC7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1-methylsulfonylethyl)-8H-pyrrolo[3,4-g]quinolin-6-one
SMILESCC(c1c2c(c(O)c3ncccc13)CN(Cc1ccc(F)cc1)C2=O)S(C)(=O)=O
InChIInChI=1S/C21H19FN2O4S/c1-12(29(2,27)28)17-15-4-3-9-23-19(15)20(25)16-11-24(21(26)18(16)17)10-13-5-7-14(22)8-6-13/h3-9,12,25H,10-11H2,1-2H3
InChIKeyLRXISBDGDAMCKS-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.34
Rot. Bonds4

About 7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1-methylsulfonylethyl)-8H-pyrrolo[3,4-g]quinolin-6-one

7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1-methylsulfonylethyl)-8H-pyrrolo[3,4-g]quinolin-6-one (PubChem CID 58836688) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1-methylsulfonylethyl)-8H-pyrrolo[3,4-g]quinolin-6-one.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1-methylsulfonylethyl)-8H-pyrrolo[3,4-g]quinolin-6-one
PubChem CID58836688
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC Name7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1-methylsulfonylethyl)-8H-pyrrolo[3,4-g]quinolin-6-one
SMILESCC(c1c2c(c(O)c3ncccc13)CN(Cc1ccc(F)cc1)C2=O)S(C)(=O)=O
InChIInChI=1S/C21H19FN2O4S/c1-12(29(2,27)28)17-15-4-3-9-23-19(15)20(25)16-11-24(21(26)18(16)17)10-13-5-7-14(22)8-6-13/h3-9,12,25H,10-11H2,1-2H3
InChIKeyLRXISBDGDAMCKS-UHFFFAOYSA-N
XLogP3.34
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1-methylsulfonylethyl)-8H-pyrrolo[3,4-g]quinolin-6-one?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1-methylsulfonylethyl)-8H-pyrrolo[3,4-g]quinolin-6-one (CID 58836688) is 7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1-methylsulfonylethyl)-8H-pyrrolo[3,4-g]quinolin-6-one.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1-methylsulfonylethyl)-8H-pyrrolo[3,4-g]quinolin-6-one?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1-methylsulfonylethyl)-8H-pyrrolo[3,4-g]quinolin-6-one is CC(c1c2c(c(O)c3ncccc13)CN(Cc1ccc(F)cc1)C2=O)S(C)(=O)=O.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1-methylsulfonylethyl)-8H-pyrrolo[3,4-g]quinolin-6-one?
The InChIKey is LRXISBDGDAMCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c1-12(29(2,27)28)17-15-4-3-9-23-19(15)20(25)16-11-24(21(26)18(16)17)10-13-5-7-14(22)8-6-13/h3-9,12,25H,10-11H2,1-2H3.
What are the key properties of 7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1-methylsulfonylethyl)-8H-pyrrolo[3,4-g]quinolin-6-one?
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1-methylsulfonylethyl)-8H-pyrrolo[3,4-g]quinolin-6-one has a molecular weight of 414.46 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1-methylsulfonylethyl)-8H-pyrrolo[3,4-g]quinolin-6-one is sourced from PubChem (CID 58836688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).