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

C23H23FN4O5S — CID 42623227

IUPAC2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-(2-sulfamoylethyl)acetamide
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2CC(=O)NCCS(N)(=O)=O)C1=O
InChIInChI=1S/C23H23FN4O5S/c1-28-12-18-16(10-19(29)26-6-7-34(25,32)33)17-9-14(8-13-2-4-15(24)5-3-13)11-27-21(17)22(30)20(18)23(28)31/h2-5,9,11,30H,6-8,10,12H2,1H3,(H,26,29)(H2,25,32,33)
InChIKeyRWSFTYPDJDYNOQ-UHFFFAOYSA-N
MW486.53 g/mol
LogP1.20
Rot. Bonds7

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

2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-(2-sulfamoylethyl)acetamide (PubChem CID 42623227) has the molecular formula C23H23FN4O5S and a molecular weight of 486.53 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-(2-sulfamoylethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-(2-sulfamoylethyl)acetamide
PubChem CID42623227
Molecular FormulaC23H23FN4O5S
Molecular Weight486.53 g/mol
Exact Mass486.14
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-(2-sulfamoylethyl)acetamide
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2CC(=O)NCCS(N)(=O)=O)C1=O
InChIInChI=1S/C23H23FN4O5S/c1-28-12-18-16(10-19(29)26-6-7-34(25,32)33)17-9-14(8-13-2-4-15(24)5-3-13)11-27-21(17)22(30)20(18)23(28)31/h2-5,9,11,30H,6-8,10,12H2,1H3,(H,26,29)(H2,25,32,33)
InChIKeyRWSFTYPDJDYNOQ-UHFFFAOYSA-N
XLogP1.20
TPSA142.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 51.20
H-Bond Donors ≤ 53
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-(2-sulfamoylethyl)acetamide?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-(2-sulfamoylethyl)acetamide (CID 42623227) is 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-(2-sulfamoylethyl)acetamide.
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-(2-sulfamoylethyl)acetamide?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-(2-sulfamoylethyl)acetamide is CN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2CC(=O)NCCS(N)(=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-(2-sulfamoylethyl)acetamide?
The InChIKey is RWSFTYPDJDYNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O5S/c1-28-12-18-16(10-19(29)26-6-7-34(25,32)33)17-9-14(8-13-2-4-15(24)5-3-13)11-27-21(17)22(30)20(18)23(28)31/h2-5,9,11,30H,6-8,10,12H2,1H3,(H,26,29)(H2,25,32,33).
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-(2-sulfamoylethyl)acetamide?
2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-(2-sulfamoylethyl)acetamide has a molecular weight of 486.53 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 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-(2-sulfamoylethyl)acetamide is sourced from PubChem (CID 42623227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).