2-[[7-bromo-5-hydroxy-3-[(4-methoxyphenyl)methyl]-4-oxophthalazin-1-yl]methyl]isoindole-1,3-dione

C25H18BrN3O5 — CID 177311876

IUPAC2-[[7-bromo-5-hydroxy-3-[(4-methoxyphenyl)methyl]-4-oxophthalazin-1-yl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(Cn2nc(CN3C(=O)c4ccccc4C3=O)c3cc(Br)cc(O)c3c2=O)cc1
InChIInChI=1S/C25H18BrN3O5/c1-34-16-8-6-14(7-9-16)12-29-25(33)22-19(10-15(26)11-21(22)30)20(27-29)13-28-23(31)17-4-2-3-5-18(17)24(28)32/h2-11,30H,12-13H2,1H3
InChIKeyZAUMIXXOFXVHMM-UHFFFAOYSA-N
MW520.34 g/mol
LogP3.72
Rot. Bonds5

About 2-[[7-bromo-5-hydroxy-3-[(4-methoxyphenyl)methyl]-4-oxophthalazin-1-yl]methyl]isoindole-1,3-dione

2-[[7-bromo-5-hydroxy-3-[(4-methoxyphenyl)methyl]-4-oxophthalazin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 177311876) has the molecular formula C25H18BrN3O5 and a molecular weight of 520.34 g/mol. Its IUPAC name is 2-[[7-bromo-5-hydroxy-3-[(4-methoxyphenyl)methyl]-4-oxophthalazin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[7-bromo-5-hydroxy-3-[(4-methoxyphenyl)methyl]-4-oxophthalazin-1-yl]methyl]isoindole-1,3-dione
PubChem CID177311876
Molecular FormulaC25H18BrN3O5
Molecular Weight520.34 g/mol
Exact Mass519.04
IUPAC Name2-[[7-bromo-5-hydroxy-3-[(4-methoxyphenyl)methyl]-4-oxophthalazin-1-yl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(Cn2nc(CN3C(=O)c4ccccc4C3=O)c3cc(Br)cc(O)c3c2=O)cc1
InChIInChI=1S/C25H18BrN3O5/c1-34-16-8-6-14(7-9-16)12-29-25(33)22-19(10-15(26)11-21(22)30)20(27-29)13-28-23(31)17-4-2-3-5-18(17)24(28)32/h2-11,30H,12-13H2,1H3
InChIKeyZAUMIXXOFXVHMM-UHFFFAOYSA-N
XLogP3.72
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[7-bromo-5-hydroxy-3-[(4-methoxyphenyl)methyl]-4-oxophthalazin-1-yl]methyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[7-bromo-5-hydroxy-3-[(4-methoxyphenyl)methyl]-4-oxophthalazin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[7-bromo-5-hydroxy-3-[(4-methoxyphenyl)methyl]-4-oxophthalazin-1-yl]methyl]isoindole-1,3-dione (CID 177311876) is 2-[[7-bromo-5-hydroxy-3-[(4-methoxyphenyl)methyl]-4-oxophthalazin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[7-bromo-5-hydroxy-3-[(4-methoxyphenyl)methyl]-4-oxophthalazin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[7-bromo-5-hydroxy-3-[(4-methoxyphenyl)methyl]-4-oxophthalazin-1-yl]methyl]isoindole-1,3-dione is COc1ccc(Cn2nc(CN3C(=O)c4ccccc4C3=O)c3cc(Br)cc(O)c3c2=O)cc1.
What is the InChIKey of 2-[[7-bromo-5-hydroxy-3-[(4-methoxyphenyl)methyl]-4-oxophthalazin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is ZAUMIXXOFXVHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN3O5/c1-34-16-8-6-14(7-9-16)12-29-25(33)22-19(10-15(26)11-21(22)30)20(27-29)13-28-23(31)17-4-2-3-5-18(17)24(28)32/h2-11,30H,12-13H2,1H3.
What are the key properties of 2-[[7-bromo-5-hydroxy-3-[(4-methoxyphenyl)methyl]-4-oxophthalazin-1-yl]methyl]isoindole-1,3-dione?
2-[[7-bromo-5-hydroxy-3-[(4-methoxyphenyl)methyl]-4-oxophthalazin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 520.34 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-bromo-5-hydroxy-3-[(4-methoxyphenyl)methyl]-4-oxophthalazin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 177311876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).