N-[7-[(4-fluoro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

C20H18FN3O5S — CID 24871734

IUPACN-[7-[(4-fluoro-2-hydroxyphenyl)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)cc1O)C2)S(C)(=O)=O
InChIInChI=1S/C20H18FN3O5S/c1-23(30(2,28)29)18-13-4-3-7-22-17(13)19(26)16-14(18)10-24(20(16)27)9-11-5-6-12(21)8-15(11)25/h3-8,25-26H,9-10H2,1-2H3
InChIKeySKLFDMNQOLZIHQ-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.34
Rot. Bonds4

About N-[7-[(4-fluoro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

N-[7-[(4-fluoro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 24871734) has the molecular formula C20H18FN3O5S and a molecular weight of 431.45 g/mol. Its IUPAC name is N-[7-[(4-fluoro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[7-[(4-fluoro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID24871734
Molecular FormulaC20H18FN3O5S
Molecular Weight431.45 g/mol
Exact Mass431.10
IUPAC NameN-[7-[(4-fluoro-2-hydroxyphenyl)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)cc1O)C2)S(C)(=O)=O
InChIInChI=1S/C20H18FN3O5S/c1-23(30(2,28)29)18-13-4-3-7-22-17(13)19(26)16-14(18)10-24(20(16)27)9-11-5-6-12(21)8-15(11)25/h3-8,25-26H,9-10H2,1-2H3
InChIKeySKLFDMNQOLZIHQ-UHFFFAOYSA-N
XLogP2.34
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 10404848
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
7-(4-Fluorobenzyl)-9-hydroxy-5-methoxy-6-methyl-6,7-dihydropyrrolo[3,4-g]quinolin-8-one
CID 9998118
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-fluorophenyl)methyl]-9-hydroxy-8-oxo-N-(2-pyridylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
CID 11744059
7-(4-Fluorobenzyl)-9-hydroxy-5-(morpholine-4-carbonyl)-6,7-dihydropyrrolo[3,4-g]quinolin-8-one
CID 15984047

Frequently Asked Questions

What is the IUPAC name of N-[7-[(4-fluoro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[7-[(4-fluoro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 24871734) is N-[7-[(4-fluoro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[7-[(4-fluoro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[7-[(4-fluoro-2-hydroxyphenyl)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)cc1O)C2)S(C)(=O)=O.
What is the InChIKey of N-[7-[(4-fluoro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is SKLFDMNQOLZIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5S/c1-23(30(2,28)29)18-13-4-3-7-22-17(13)19(26)16-14(18)10-24(20(16)27)9-11-5-6-12(21)8-15(11)25/h3-8,25-26H,9-10H2,1-2H3.
What are the key properties of N-[7-[(4-fluoro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[7-[(4-fluoro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 431.45 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(4-fluoro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 24871734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).