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

C21H20FN3O4S — CID 24872227

IUPACN-ethyl-N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide
SMILESCCN(c1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)NC2)S(C)(=O)=O
InChIInChI=1S/C21H20FN3O4S/c1-3-25(30(2,28)29)19-15-9-13(8-12-4-6-14(22)7-5-12)10-23-18(15)20(26)17-16(19)11-24-21(17)27/h4-7,9-10,26H,3,8,11H2,1-2H3,(H,24,27)
InChIKeyMQFNZVDXFLOUQM-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.70
Rot. Bonds5

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

N-ethyl-N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide (PubChem CID 24872227) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is N-ethyl-N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide
PubChem CID24872227
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC NameN-ethyl-N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide
SMILESCCN(c1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)NC2)S(C)(=O)=O
InChIInChI=1S/C21H20FN3O4S/c1-3-25(30(2,28)29)19-15-9-13(8-12-4-6-14(22)7-5-12)10-23-18(15)20(26)17-16(19)11-24-21(17)27/h4-7,9-10,26H,3,8,11H2,1-2H3,(H,24,27)
InChIKeyMQFNZVDXFLOUQM-UHFFFAOYSA-N
XLogP2.70
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.70
H-Bond Donors ≤ 52
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
N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-methanesulfonamide
CID 24872105
3-[(4-Fluorophenyl)methyl]-9-hydroxy-5-methoxy-6,7-dihydropyrrolo[3,4-g]quinolin-8-one
CID 25218540
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-fluorophenyl)methyl]-9-hydroxy-8-oxo-N-(2-pyridylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
CID 11744059
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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?
The IUPAC name of N-ethyl-N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide (CID 24872227) is N-ethyl-N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide.
What is the SMILES notation for N-ethyl-N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?
The canonical SMILES for N-ethyl-N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide is CCN(c1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)NC2)S(C)(=O)=O.
What is the InChIKey of N-ethyl-N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?
The InChIKey is MQFNZVDXFLOUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-3-25(30(2,28)29)19-15-9-13(8-12-4-6-14(22)7-5-12)10-23-18(15)20(26)17-16(19)11-24-21(17)27/h4-7,9-10,26H,3,8,11H2,1-2H3,(H,24,27).
What are the key properties of N-ethyl-N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?
N-ethyl-N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide has a molecular weight of 429.47 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide is sourced from PubChem (CID 24872227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).