4-[3-amino-4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one

C20H22N4O — CID 11667146

IUPAC4-[3-amino-4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one
SMILESNc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1N1CCCCCC1
InChIInChI=1S/C20H22N4O/c21-17-13-14(9-10-18(17)24-11-5-1-2-6-12-24)19-15-7-3-4-8-16(15)20(25)23-22-19/h3-4,7-10,13H,1-2,5-6,11-12,21H2,(H,23,25)
InChIKeyNDLJLWUMTXXKOC-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.55
Rot. Bonds2

About 4-[3-amino-4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one

4-[3-amino-4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one (PubChem CID 11667146) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[3-amino-4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[3-amino-4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one
PubChem CID11667146
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name4-[3-amino-4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one
SMILESNc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1N1CCCCCC1
InChIInChI=1S/C20H22N4O/c21-17-13-14(9-10-18(17)24-11-5-1-2-6-12-24)19-15-7-3-4-8-16(15)20(25)23-22-19/h3-4,7-10,13H,1-2,5-6,11-12,21H2,(H,23,25)
InChIKeyNDLJLWUMTXXKOC-UHFFFAOYSA-N
XLogP3.55
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[3-amino-4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one (CID 11667146) is 4-[3-amino-4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[3-amino-4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[3-amino-4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one is Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1N1CCCCCC1.
What is the InChIKey of 4-[3-amino-4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one?
The InChIKey is NDLJLWUMTXXKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c21-17-13-14(9-10-18(17)24-11-5-1-2-6-12-24)19-15-7-3-4-8-16(15)20(25)23-22-19/h3-4,7-10,13H,1-2,5-6,11-12,21H2,(H,23,25).
What are the key properties of 4-[3-amino-4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one?
4-[3-amino-4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one has a molecular weight of 334.42 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 11667146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).