2-[4-(azepan-1-yl)-1-oxophthalazin-2-yl]-N-(4-methoxyphenyl)acetamide

C23H26N4O3 — CID 46396872

IUPAC2-[4-(azepan-1-yl)-1-oxophthalazin-2-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nc(N3CCCCCC3)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H26N4O3/c1-30-18-12-10-17(11-13-18)24-21(28)16-27-23(29)20-9-5-4-8-19(20)22(25-27)26-14-6-2-3-7-15-26/h4-5,8-13H,2-3,6-7,14-16H2,1H3,(H,24,28)
InChIKeyCLPTZYDNZQILHI-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.42
Rot. Bonds5

About 2-[4-(azepan-1-yl)-1-oxophthalazin-2-yl]-N-(4-methoxyphenyl)acetamide

2-[4-(azepan-1-yl)-1-oxophthalazin-2-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 46396872) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[4-(azepan-1-yl)-1-oxophthalazin-2-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-yl)-1-oxophthalazin-2-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID46396872
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-[4-(azepan-1-yl)-1-oxophthalazin-2-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nc(N3CCCCCC3)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H26N4O3/c1-30-18-12-10-17(11-13-18)24-21(28)16-27-23(29)20-9-5-4-8-19(20)22(25-27)26-14-6-2-3-7-15-26/h4-5,8-13H,2-3,6-7,14-16H2,1H3,(H,24,28)
InChIKeyCLPTZYDNZQILHI-UHFFFAOYSA-N
XLogP3.42
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-yl)-1-oxophthalazin-2-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-(azepan-1-yl)-1-oxophthalazin-2-yl]-N-(4-methoxyphenyl)acetamide (CID 46396872) is 2-[4-(azepan-1-yl)-1-oxophthalazin-2-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(azepan-1-yl)-1-oxophthalazin-2-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(azepan-1-yl)-1-oxophthalazin-2-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2nc(N3CCCCCC3)c3ccccc3c2=O)cc1.
What is the InChIKey of 2-[4-(azepan-1-yl)-1-oxophthalazin-2-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is CLPTZYDNZQILHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-30-18-12-10-17(11-13-18)24-21(28)16-27-23(29)20-9-5-4-8-19(20)22(25-27)26-14-6-2-3-7-15-26/h4-5,8-13H,2-3,6-7,14-16H2,1H3,(H,24,28).
What are the key properties of 2-[4-(azepan-1-yl)-1-oxophthalazin-2-yl]-N-(4-methoxyphenyl)acetamide?
2-[4-(azepan-1-yl)-1-oxophthalazin-2-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 406.49 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-yl)-1-oxophthalazin-2-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 46396872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).