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

C20H17ClFN3O4S — CID 24872354

IUPAC1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)S(=O)(=O)CCl
InChIInChI=1S/C20H17ClFN3O4S/c1-24(30(28,29)11-21)18-14-3-2-8-23-17(14)19(26)16-15(18)10-25(20(16)27)9-12-4-6-13(22)7-5-12/h2-8,26H,9-11H2,1H3
InChIKeyTUMROHNXADPROT-UHFFFAOYSA-N
MW449.89 g/mol
LogP3.20
Rot. Bonds5

About 1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 24872354) has the molecular formula C20H17ClFN3O4S and a molecular weight of 449.89 g/mol. Its IUPAC name is 1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID24872354
Molecular FormulaC20H17ClFN3O4S
Molecular Weight449.89 g/mol
Exact Mass449.06
IUPAC Name1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)S(=O)(=O)CCl
InChIInChI=1S/C20H17ClFN3O4S/c1-24(30(28,29)11-21)18-14-3-2-8-23-17(14)19(26)16-15(18)10-25(20(16)27)9-12-4-6-13(22)7-5-12/h2-8,26H,9-11H2,1H3
InChIKeyTUMROHNXADPROT-UHFFFAOYSA-N
XLogP3.20
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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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
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
5-(4-ethoxyphenyl)-7-(4-fluorobenzyl)-6H-pyrrolo[3,4-g]quinolin-8(7H)-one
CID 10071236
[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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of 1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 24872354) is 1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is CN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)S(=O)(=O)CCl.
What is the InChIKey of 1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is TUMROHNXADPROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O4S/c1-24(30(28,29)11-21)18-14-3-2-8-23-17(14)19(26)16-15(18)10-25(20(16)27)9-12-4-6-13(22)7-5-12/h2-8,26H,9-11H2,1H3.
What are the key properties of 1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 449.89 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 24872354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).