7-amino-4-[(4-methoxyphenyl)methyl]-2H-phthalazin-1-one

C16H15N3O2 — CID 69152626

IUPAC7-amino-4-[(4-methoxyphenyl)methyl]-2H-phthalazin-1-one
SMILESCOc1ccc(Cc2n[nH]c(=O)c3cc(N)ccc23)cc1
InChIInChI=1S/C16H15N3O2/c1-21-12-5-2-10(3-6-12)8-15-13-7-4-11(17)9-14(13)16(20)19-18-15/h2-7,9H,8,17H2,1H3,(H,19,20)
InChIKeyFCDHEGVJSMYXGW-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.10
Rot. Bonds3

About 7-amino-4-[(4-methoxyphenyl)methyl]-2H-phthalazin-1-one

7-amino-4-[(4-methoxyphenyl)methyl]-2H-phthalazin-1-one (PubChem CID 69152626) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 7-amino-4-[(4-methoxyphenyl)methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name7-amino-4-[(4-methoxyphenyl)methyl]-2H-phthalazin-1-one
PubChem CID69152626
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name7-amino-4-[(4-methoxyphenyl)methyl]-2H-phthalazin-1-one
SMILESCOc1ccc(Cc2n[nH]c(=O)c3cc(N)ccc23)cc1
InChIInChI=1S/C16H15N3O2/c1-21-12-5-2-10(3-6-12)8-15-13-7-4-11(17)9-14(13)16(20)19-18-15/h2-7,9H,8,17H2,1H3,(H,19,20)
InChIKeyFCDHEGVJSMYXGW-UHFFFAOYSA-N
XLogP2.10
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methoxyphenoxy)methyl]-2H-phthalazin-1-one
CID 15358728
5-chloro-3-[(4-methoxyphenyl)methyl]-1H-pyridazin-6-one
CID 117106835
4-(aminomethyl)-6-ethyl-2H-phthalazin-1-one
CID 156650949
4-benzyl-7-benzylsulfanyl-2H-phthalazin-1-one
CID 121398729
4-[(4-amino-2,6-dimethylphenyl)methyl]-2H-phthalazin-1-one
CID 177195970
5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol
CID 169219558
4-(aminomethyl)-7-methyl-2H-phthalazin-1-one
CID 156651115
7-methoxy-1-oxo-4-[4-[(sulfamoylamino)methyl]phenyl]-2H-phthalazine;hydrochloride
CID 157040020
4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxo-2H-phthalazine
CID 157040103
4-benzyl-5-methoxy-2H-phthalazin-1-one
CID 58763958
3-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;ethane
CID 169219769
4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2H-phthalazin-1-one
CID 58188835

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-[(4-methoxyphenyl)methyl]-2H-phthalazin-1-one?
The IUPAC name of 7-amino-4-[(4-methoxyphenyl)methyl]-2H-phthalazin-1-one (CID 69152626) is 7-amino-4-[(4-methoxyphenyl)methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 7-amino-4-[(4-methoxyphenyl)methyl]-2H-phthalazin-1-one?
The canonical SMILES for 7-amino-4-[(4-methoxyphenyl)methyl]-2H-phthalazin-1-one is COc1ccc(Cc2n[nH]c(=O)c3cc(N)ccc23)cc1.
What is the InChIKey of 7-amino-4-[(4-methoxyphenyl)methyl]-2H-phthalazin-1-one?
The InChIKey is FCDHEGVJSMYXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-21-12-5-2-10(3-6-12)8-15-13-7-4-11(17)9-14(13)16(20)19-18-15/h2-7,9H,8,17H2,1H3,(H,19,20).
What are the key properties of 7-amino-4-[(4-methoxyphenyl)methyl]-2H-phthalazin-1-one?
7-amino-4-[(4-methoxyphenyl)methyl]-2H-phthalazin-1-one has a molecular weight of 281.32 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-[(4-methoxyphenyl)methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 69152626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).