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

C21H20FN3O4S — CID 24872105

IUPACN-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2N(C)S(C)(=O)=O)C1=O
InChIInChI=1S/C21H20FN3O4S/c1-24-11-16-17(21(24)27)20(26)18-15(19(16)25(2)30(3,28)29)9-13(10-23-18)8-12-4-6-14(22)7-5-12/h4-7,9-10,26H,8,11H2,1-3H3
InChIKeyACGUPURFNDYXDD-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.65
Rot. Bonds4

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

N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 24872105) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID24872105
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC NameN-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2N(C)S(C)(=O)=O)C1=O
InChIInChI=1S/C21H20FN3O4S/c1-24-11-16-17(21(24)27)20(26)18-15(19(16)25(2)30(3,28)29)9-13(10-23-18)8-12-4-6-14(22)7-5-12/h4-7,9-10,26H,8,11H2,1-3H3
InChIKeyACGUPURFNDYXDD-UHFFFAOYSA-N
XLogP2.65
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[7-(4-Fluorobenzyl)-9-Hydroxy-8-Oxo-7,8-Dihydro-6h-Pyrrolo[3,4-G]quinolin-5-Yl]-N-Methylmethanesulfonamide
CID 16097721
3-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
CID 24872910
N-[3-[(3-chloro-4-fluoro-phenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-methanesulfonamide
CID 25218541
[7-[(4-fluorophenyl)methyl]-9-hydroxy-6-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate
CID 10343470
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate
CID 10388022
5-(2,6-difluorophenyl)-7-(4-fluorobenzyl)-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8(7H)-one
CID 10409865
[7'-[(4-fluorophenyl)methyl]-9'-hydroxy-8'-oxo-spiro[cyclopropane-1,6'-pyrrolo[3,4-g]quinoline]-5'-yl] N,N-dimethylsulfamate
CID 10456802
7-(4-Fluorobenzyl)-9-hydroxy-5-(morpholine-4-carbonyl)-6,7-dihydropyrrolo[3,4-g]quinolin-8-one
CID 15984047
7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 16072870
N-(7-((5-Chloro-2,4-difluoro-phenyl)methyl)-9-hydroxy-8-oxo-6H-pyrrolo(3,4-g)quinolin-5-yl)-N-methyl-methanesulfonamide
CID 16097720
N-[5-fluoro-2-[[9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]methyl]phenyl]acetamide
CID 24871856
N-(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methyl-methanesulfonamide
CID 42632325

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 24872105) is N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is CN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2N(C)S(C)(=O)=O)C1=O.
What is the InChIKey of N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is ACGUPURFNDYXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-24-11-16-17(21(24)27)20(26)18-15(19(16)25(2)30(3,28)29)9-13(10-23-18)8-12-4-6-14(22)7-5-12/h4-7,9-10,26H,8,11H2,1-3H3.
What are the key properties of N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 429.47 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 24872105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).