N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-(1-oxophthalazin-2-yl)acetamide

C25H21N3O3 — CID 49012669

IUPACN-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-(1-oxophthalazin-2-yl)acetamide
SMILESO=C(Cn1ncc2ccccc2c1=O)NCc1ccc(-c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C25H21N3O3/c29-24(16-28-25(30)22-4-2-1-3-21(22)15-27-28)26-14-17-5-7-18(8-6-17)19-9-10-23-20(13-19)11-12-31-23/h1-10,13,15H,11-12,14,16H2,(H,26,29)
InChIKeyCSABQSQARBOFOT-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.31
Rot. Bonds5

About N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-(1-oxophthalazin-2-yl)acetamide

N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-(1-oxophthalazin-2-yl)acetamide (PubChem CID 49012669) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-(1-oxophthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-(1-oxophthalazin-2-yl)acetamide
PubChem CID49012669
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC NameN-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-(1-oxophthalazin-2-yl)acetamide
SMILESO=C(Cn1ncc2ccccc2c1=O)NCc1ccc(-c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C25H21N3O3/c29-24(16-28-25(30)22-4-2-1-3-21(22)15-27-28)26-14-17-5-7-18(8-6-17)19-9-10-23-20(13-19)11-12-31-23/h1-10,13,15H,11-12,14,16H2,(H,26,29)
InChIKeyCSABQSQARBOFOT-UHFFFAOYSA-N
XLogP3.31
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxophthalazin-2-yl)acetamide
CID 9369041
sodium 4-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-4-oxobutanoate
CID 167799892
N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-1-methylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 166220755
3-amino-N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]butanamide
CID 119758146
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(1-oxophthalazin-2-yl)acetamide
CID 39997377
2-(1-oxophthalazin-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
CID 74233967
N-[2-(4-chlorophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 7694826
N-(2-methylpropyl)-2-(1-oxophthalazin-2-yl)acetamide
CID 9369051
N-(3-hydroxypropyl)-2-(1-oxophthalazin-2-yl)acetamide
CID 110886182
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 29416489
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9368902
2-(1-oxophthalazin-2-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55954402

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-(1-oxophthalazin-2-yl)acetamide?
The IUPAC name of N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-(1-oxophthalazin-2-yl)acetamide (CID 49012669) is N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-(1-oxophthalazin-2-yl)acetamide.
What is the SMILES notation for N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-(1-oxophthalazin-2-yl)acetamide?
The canonical SMILES for N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-(1-oxophthalazin-2-yl)acetamide is O=C(Cn1ncc2ccccc2c1=O)NCc1ccc(-c2ccc3c(c2)CCO3)cc1.
What is the InChIKey of N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-(1-oxophthalazin-2-yl)acetamide?
The InChIKey is CSABQSQARBOFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c29-24(16-28-25(30)22-4-2-1-3-21(22)15-27-28)26-14-17-5-7-18(8-6-17)19-9-10-23-20(13-19)11-12-31-23/h1-10,13,15H,11-12,14,16H2,(H,26,29).
What are the key properties of N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-(1-oxophthalazin-2-yl)acetamide?
N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-(1-oxophthalazin-2-yl)acetamide has a molecular weight of 411.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-(1-oxophthalazin-2-yl)acetamide is sourced from PubChem (CID 49012669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).