2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide

C22H20FN3O5S — CID 42623145

IUPAC2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2CC(=O)NS(C)(=O)=O)C1=O
InChIInChI=1S/C22H20FN3O5S/c1-26-11-17-15(9-18(27)25-32(2,30)31)16-8-13(7-12-3-5-14(23)6-4-12)10-24-20(16)21(28)19(17)22(26)29/h3-6,8,10,28H,7,9,11H2,1-2H3,(H,25,27)
InChIKeyVLGRQYLKMMCNMW-UHFFFAOYSA-N
MW457.48 g/mol
LogP1.87
Rot. Bonds5

About 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide

2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide (PubChem CID 42623145) has the molecular formula C22H20FN3O5S and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide
PubChem CID42623145
Molecular FormulaC22H20FN3O5S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2CC(=O)NS(C)(=O)=O)C1=O
InChIInChI=1S/C22H20FN3O5S/c1-26-11-17-15(9-18(27)25-32(2,30)31)16-8-13(7-12-3-5-14(23)6-4-12)10-24-20(16)21(28)19(17)22(26)29/h3-6,8,10,28H,7,9,11H2,1-2H3,(H,25,27)
InChIKeyVLGRQYLKMMCNMW-UHFFFAOYSA-N
XLogP1.87
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide (CID 42623145) is 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide is CN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2CC(=O)NS(C)(=O)=O)C1=O.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide?
The InChIKey is VLGRQYLKMMCNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O5S/c1-26-11-17-15(9-18(27)25-32(2,30)31)16-8-13(7-12-3-5-14(23)6-4-12)10-24-20(16)21(28)19(17)22(26)29/h3-6,8,10,28H,7,9,11H2,1-2H3,(H,25,27).
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide?
2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide has a molecular weight of 457.48 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide is sourced from PubChem (CID 42623145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).