N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide

C23H20FN3O3S — CID 78881021

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide
SMILESCOc1ccc(CN(C)C(=O)Cn2nc(-c3cccs3)c3ccccc3c2=O)cc1F
InChIInChI=1S/C23H20FN3O3S/c1-26(13-15-9-10-19(30-2)18(24)12-15)21(28)14-27-23(29)17-7-4-3-6-16(17)22(25-27)20-8-5-11-31-20/h3-12H,13-14H2,1-2H3
InChIKeyLUASHWVPUZBYLT-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.93
Rot. Bonds6

About N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide

N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide (PubChem CID 78881021) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide
PubChem CID78881021
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide
SMILESCOc1ccc(CN(C)C(=O)Cn2nc(-c3cccs3)c3ccccc3c2=O)cc1F
InChIInChI=1S/C23H20FN3O3S/c1-26(13-15-9-10-19(30-2)18(24)12-15)21(28)14-27-23(29)17-7-4-3-6-16(17)22(25-27)20-8-5-11-31-20/h3-12H,13-14H2,1-2H3
InChIKeyLUASHWVPUZBYLT-UHFFFAOYSA-N
XLogP3.93
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18195420
2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 36658790
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 18115832
2-(3-aminopyrazol-1-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 62111533
N-methyl-2-(1-oxo-4-phenylphthalazin-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 70782826
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 43028361
2-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-4-thiophen-2-ylphthalazin-1-one
CID 30686543
3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2608298
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide
CID 17496098
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18115840
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(3-pyrazol-1-ylazetidin-1-yl)acetamide
CID 56781243

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide (CID 78881021) is N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide is COc1ccc(CN(C)C(=O)Cn2nc(-c3cccs3)c3ccccc3c2=O)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide?
The InChIKey is LUASHWVPUZBYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-26(13-15-9-10-19(30-2)18(24)12-15)21(28)14-27-23(29)17-7-4-3-6-16(17)22(25-27)20-8-5-11-31-20/h3-12H,13-14H2,1-2H3.
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide?
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide has a molecular weight of 437.50 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide is sourced from PubChem (CID 78881021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).