N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide

C22H24N4O2 — CID 11696503

IUPACN-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide
SMILESCC(=O)Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1N1CCCCCC1
InChIInChI=1S/C22H24N4O2/c1-15(27)23-19-14-16(10-11-20(19)26-12-6-2-3-7-13-26)21-17-8-4-5-9-18(17)22(28)25-24-21/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,23,27)(H,25,28)
InChIKeyRYXODJSKSKYWPU-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.93
Rot. Bonds3

About N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide

N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide (PubChem CID 11696503) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide
PubChem CID11696503
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC NameN-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide
SMILESCC(=O)Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1N1CCCCCC1
InChIInChI=1S/C22H24N4O2/c1-15(27)23-19-14-16(10-11-20(19)26-12-6-2-3-7-13-26)21-17-8-4-5-9-18(17)22(28)25-24-21/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,23,27)(H,25,28)
InChIKeyRYXODJSKSKYWPU-UHFFFAOYSA-N
XLogP3.93
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide?
The IUPAC name of N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide (CID 11696503) is N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide?
The canonical SMILES for N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide is CC(=O)Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1N1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide?
The InChIKey is RYXODJSKSKYWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-15(27)23-19-14-16(10-11-20(19)26-12-6-2-3-7-13-26)21-17-8-4-5-9-18(17)22(28)25-24-21/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,23,27)(H,25,28).
What are the key properties of N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide?
N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide has a molecular weight of 376.46 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 11696503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).