3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methyl-5-[methyl(methylsulfamoyl)amino]pyrrolo[3,4-g]quinoline

C21H21FN4O4S — CID 91459586

IUPAC3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methyl-5-[methyl(methylsulfamoyl)amino]pyrrolo[3,4-g]quinoline
SMILESCNS(=O)(=O)N(C)c1c2cc(Cc3ccc(F)cc3)cnc2c(O)c2c(O)n(C)cc12
InChIInChI=1S/C21H21FN4O4S/c1-23-31(29,30)26(3)19-15-9-13(8-12-4-6-14(22)7-5-12)10-24-18(15)20(27)17-16(19)11-25(2)21(17)28/h4-7,9-11,23,27-28H,8H2,1-3H3
InChIKeyDIXDVEOGBRINOH-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.77
Rot. Bonds5

About 3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methyl-5-[methyl(methylsulfamoyl)amino]pyrrolo[3,4-g]quinoline

3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methyl-5-[methyl(methylsulfamoyl)amino]pyrrolo[3,4-g]quinoline (PubChem CID 91459586) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methyl-5-[methyl(methylsulfamoyl)amino]pyrrolo[3,4-g]quinoline.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methyl-5-[methyl(methylsulfamoyl)amino]pyrrolo[3,4-g]quinoline
PubChem CID91459586
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC Name3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methyl-5-[methyl(methylsulfamoyl)amino]pyrrolo[3,4-g]quinoline
SMILESCNS(=O)(=O)N(C)c1c2cc(Cc3ccc(F)cc3)cnc2c(O)c2c(O)n(C)cc12
InChIInChI=1S/C21H21FN4O4S/c1-23-31(29,30)26(3)19-15-9-13(8-12-4-6-14(22)7-5-12)10-24-18(15)20(27)17-16(19)11-25(2)21(17)28/h4-7,9-11,23,27-28H,8H2,1-3H3
InChIKeyDIXDVEOGBRINOH-UHFFFAOYSA-N
XLogP2.77
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylsulfonylpyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90873877
N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-(2-hydroxyethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90872409
azetidin-1-yl-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]methanone
CID 91048103
5-fluoro-2-[[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide
CID 91330726
2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N-(2H-tetrazol-5-yl)acetamide
CID 91251681
2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(1-oxo-1,3-thiazolidin-3-yl)ethanone
CID 91525889
5-[dimethylsulfamoyl(methyl)amino]-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one;5-[dimethylsulfamoyl(methyl)amino]-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one;3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-5-[methyl(methylsulfamoyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinoline
CID 157269890
7-ethyl-5-(ethylamino)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol
CID 91228426
N-[7-(2,2-difluoroethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90704355
N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(2-morpholin-4-ylethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91517605
N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(3-hydroxy-3-methylbutyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90723986
5-(dimethylamino)-3-[(4-fluorophenyl)methyl]-9-hydroxy-6,7-dihydropyrrolo[3,4-g]quinolin-8-one
CID 143584250

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methyl-5-[methyl(methylsulfamoyl)amino]pyrrolo[3,4-g]quinoline?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methyl-5-[methyl(methylsulfamoyl)amino]pyrrolo[3,4-g]quinoline (CID 91459586) is 3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methyl-5-[methyl(methylsulfamoyl)amino]pyrrolo[3,4-g]quinoline.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methyl-5-[methyl(methylsulfamoyl)amino]pyrrolo[3,4-g]quinoline?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methyl-5-[methyl(methylsulfamoyl)amino]pyrrolo[3,4-g]quinoline is CNS(=O)(=O)N(C)c1c2cc(Cc3ccc(F)cc3)cnc2c(O)c2c(O)n(C)cc12.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methyl-5-[methyl(methylsulfamoyl)amino]pyrrolo[3,4-g]quinoline?
The InChIKey is DIXDVEOGBRINOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c1-23-31(29,30)26(3)19-15-9-13(8-12-4-6-14(22)7-5-12)10-24-18(15)20(27)17-16(19)11-25(2)21(17)28/h4-7,9-11,23,27-28H,8H2,1-3H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methyl-5-[methyl(methylsulfamoyl)amino]pyrrolo[3,4-g]quinoline?
3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methyl-5-[methyl(methylsulfamoyl)amino]pyrrolo[3,4-g]quinoline has a molecular weight of 444.49 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methyl-5-[methyl(methylsulfamoyl)amino]pyrrolo[3,4-g]quinoline is sourced from PubChem (CID 91459586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).