N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide

C23H20N4O3 — CID 121049579

IUPACN-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NCc1nn(Cc2cccnc2)c(=O)c2ccccc12
InChIInChI=1S/C23H20N4O3/c28-22(16-30-18-8-2-1-3-9-18)25-14-21-19-10-4-5-11-20(19)23(29)27(26-21)15-17-7-6-12-24-13-17/h1-13H,14-16H2,(H,25,28)
InChIKeyIHYLLXCBAOVVBF-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.54
Rot. Bonds7

About N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide

N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide (PubChem CID 121049579) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide
PubChem CID121049579
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC NameN-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NCc1nn(Cc2cccnc2)c(=O)c2ccccc12
InChIInChI=1S/C23H20N4O3/c28-22(16-30-18-8-2-1-3-9-18)25-14-21-19-10-4-5-11-20(19)23(29)27(26-21)15-17-7-6-12-24-13-17/h1-13H,14-16H2,(H,25,28)
InChIKeyIHYLLXCBAOVVBF-UHFFFAOYSA-N
XLogP2.54
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049733
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide
CID 121049574
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]furan-2-carboxamide
CID 121049617
2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049530
1-cycloheptyl-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049429
2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049468
2-[methyl(methylsulfonyl)amino]-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049696
3,5-dimethyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049524
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-2-phenoxyacetamide
CID 121048595
3-methyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049522
3,4-dimethyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049525
5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide
CID 121049488

Frequently Asked Questions

What is the IUPAC name of N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide?
The IUPAC name of N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide (CID 121049579) is N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NCc1nn(Cc2cccnc2)c(=O)c2ccccc12.
What is the InChIKey of N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide?
The InChIKey is IHYLLXCBAOVVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c28-22(16-30-18-8-2-1-3-9-18)25-14-21-19-10-4-5-11-20(19)23(29)27(26-21)15-17-7-6-12-24-13-17/h1-13H,14-16H2,(H,25,28).
What are the key properties of N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide?
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide has a molecular weight of 400.44 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide is sourced from PubChem (CID 121049579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).