N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-(4-fluorophenoxy)acetamide

C25H22FN3O3S — CID 46390438

IUPACN-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-(4-fluorophenoxy)acetamide
SMILESCc1cc2nc(CSc3ccc(NC(=O)COc4ccc(F)cc4)cc3)c(=O)[nH]c2cc1C
InChIInChI=1S/C25H22FN3O3S/c1-15-11-21-22(12-16(15)2)29-25(31)23(28-21)14-33-20-9-5-18(6-10-20)27-24(30)13-32-19-7-3-17(26)4-8-19/h3-12H,13-14H2,1-2H3,(H,27,30)(H,29,31)
InChIKeyZRGDXSBHFHEDJP-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.99
Rot. Bonds7

About N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-(4-fluorophenoxy)acetamide

N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-(4-fluorophenoxy)acetamide (PubChem CID 46390438) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-(4-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-(4-fluorophenoxy)acetamide
PubChem CID46390438
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC NameN-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-(4-fluorophenoxy)acetamide
SMILESCc1cc2nc(CSc3ccc(NC(=O)COc4ccc(F)cc4)cc3)c(=O)[nH]c2cc1C
InChIInChI=1S/C25H22FN3O3S/c1-15-11-21-22(12-16(15)2)29-25(31)23(28-21)14-33-20-9-5-18(6-10-20)27-24(30)13-32-19-7-3-17(26)4-8-19/h3-12H,13-14H2,1-2H3,(H,27,30)(H,29,31)
InChIKeyZRGDXSBHFHEDJP-UHFFFAOYSA-N
XLogP4.99
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-(4-fluorophenoxy)acetamide with MolForge

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Related Compounds

2-(4-fluorophenoxy)-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]acetamide
CID 46390480
N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide
CID 46390418
N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-ethoxybenzamide
CID 46390416
2-(4-fluorophenyl)-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]acetamide
CID 46390468
N-[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 54859094
N-[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-2-(4-ethylphenoxy)acetamide
CID 54858782
2-(3,4-dimethylphenoxy)-N-(4-methylsulfanylphenyl)acetamide
CID 9153670
2-[4-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 2983769
1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea
CID 46390482
N-(3-bromo-4-methylphenyl)-2-(4-fluorophenoxy)acetamide
CID 7818077
2-(4-fluorophenoxy)-N-(4-hydroxyphenyl)acetamide
CID 9323790
2,6-difluoro-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide
CID 46390470

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-(4-fluorophenoxy)acetamide?
The IUPAC name of N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-(4-fluorophenoxy)acetamide (CID 46390438) is N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-(4-fluorophenoxy)acetamide.
What is the SMILES notation for N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-(4-fluorophenoxy)acetamide?
The canonical SMILES for N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-(4-fluorophenoxy)acetamide is Cc1cc2nc(CSc3ccc(NC(=O)COc4ccc(F)cc4)cc3)c(=O)[nH]c2cc1C.
What is the InChIKey of N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-(4-fluorophenoxy)acetamide?
The InChIKey is ZRGDXSBHFHEDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-15-11-21-22(12-16(15)2)29-25(31)23(28-21)14-33-20-9-5-18(6-10-20)27-24(30)13-32-19-7-3-17(26)4-8-19/h3-12H,13-14H2,1-2H3,(H,27,30)(H,29,31).
What are the key properties of N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-(4-fluorophenoxy)acetamide?
N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-(4-fluorophenoxy)acetamide has a molecular weight of 463.53 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-(4-fluorophenoxy)acetamide is sourced from PubChem (CID 46390438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).