N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

C20H18FN3O4S — CID 24872104

IUPACN-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)NC2)S(C)(=O)=O
InChIInChI=1S/C20H18FN3O4S/c1-24(29(2,27)28)18-14-8-12(7-11-3-5-13(21)6-4-11)9-22-17(14)19(25)16-15(18)10-23-20(16)26/h3-6,8-9,25H,7,10H2,1-2H3,(H,23,26)
InChIKeyTYHFGXXLBDNCAI-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.31
Rot. Bonds4

About N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 24872104) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID24872104
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC NameN-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)NC2)S(C)(=O)=O
InChIInChI=1S/C20H18FN3O4S/c1-24(29(2,27)28)18-14-8-12(7-11-3-5-13(21)6-4-11)9-22-17(14)19(25)16-15(18)10-23-20(16)26/h3-6,8-9,25H,7,10H2,1-2H3,(H,23,26)
InChIKeyTYHFGXXLBDNCAI-UHFFFAOYSA-N
XLogP2.31
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 24872104) is N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is CN(c1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)NC2)S(C)(=O)=O.
What is the InChIKey of N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is TYHFGXXLBDNCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-24(29(2,27)28)18-14-8-12(7-11-3-5-13(21)6-4-11)9-22-17(14)19(25)16-15(18)10-23-20(16)26/h3-6,8-9,25H,7,10H2,1-2H3,(H,23,26).
What are the key properties of N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 415.45 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 24872104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).