5-amino-1-(4-bromophenoxy)-3,7-diphenylpyrrolo[3,4-g]phthalazine-4,6,8-trione

C28H17BrN4O4 — CID 15856777

IUPAC5-amino-1-(4-bromophenoxy)-3,7-diphenylpyrrolo[3,4-g]phthalazine-4,6,8-trione
SMILESNc1c2c(cc3c(Oc4ccc(Br)cc4)nn(-c4ccccc4)c(=O)c13)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C28H17BrN4O4/c29-16-11-13-19(14-12-16)37-25-20-15-21-23(27(35)32(26(21)34)17-7-3-1-4-8-17)24(30)22(20)28(36)33(31-25)18-9-5-2-6-10-18/h1-15H,30H2
InChIKeyIUGKZNUYDNWWNZ-UHFFFAOYSA-N
MW553.37 g/mol
LogP5.32
Rot. Bonds4

About 5-amino-1-(4-bromophenoxy)-3,7-diphenylpyrrolo[3,4-g]phthalazine-4,6,8-trione

5-amino-1-(4-bromophenoxy)-3,7-diphenylpyrrolo[3,4-g]phthalazine-4,6,8-trione (PubChem CID 15856777) has the molecular formula C28H17BrN4O4 and a molecular weight of 553.37 g/mol. Its IUPAC name is 5-amino-1-(4-bromophenoxy)-3,7-diphenylpyrrolo[3,4-g]phthalazine-4,6,8-trione.

Molecular Properties

Compound Name5-amino-1-(4-bromophenoxy)-3,7-diphenylpyrrolo[3,4-g]phthalazine-4,6,8-trione
PubChem CID15856777
Molecular FormulaC28H17BrN4O4
Molecular Weight553.37 g/mol
Exact Mass552.04
IUPAC Name5-amino-1-(4-bromophenoxy)-3,7-diphenylpyrrolo[3,4-g]phthalazine-4,6,8-trione
SMILESNc1c2c(cc3c(Oc4ccc(Br)cc4)nn(-c4ccccc4)c(=O)c13)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C28H17BrN4O4/c29-16-11-13-19(14-12-16)37-25-20-15-21-23(27(35)32(26(21)34)17-7-3-1-4-8-17)24(30)22(20)28(36)33(31-25)18-9-5-2-6-10-18/h1-15H,30H2
InChIKeyIUGKZNUYDNWWNZ-UHFFFAOYSA-N
XLogP5.32
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.37
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-amino-1-(4-bromophenoxy)-3,7-diphenylpyrrolo[3,4-g]phthalazine-4,6,8-trione 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 5-amino-1-(4-bromophenoxy)-3,7-diphenylpyrrolo[3,4-g]phthalazine-4,6,8-trione?
The IUPAC name of 5-amino-1-(4-bromophenoxy)-3,7-diphenylpyrrolo[3,4-g]phthalazine-4,6,8-trione (CID 15856777) is 5-amino-1-(4-bromophenoxy)-3,7-diphenylpyrrolo[3,4-g]phthalazine-4,6,8-trione.
What is the SMILES notation for 5-amino-1-(4-bromophenoxy)-3,7-diphenylpyrrolo[3,4-g]phthalazine-4,6,8-trione?
The canonical SMILES for 5-amino-1-(4-bromophenoxy)-3,7-diphenylpyrrolo[3,4-g]phthalazine-4,6,8-trione is Nc1c2c(cc3c(Oc4ccc(Br)cc4)nn(-c4ccccc4)c(=O)c13)C(=O)N(c1ccccc1)C2=O.
What is the InChIKey of 5-amino-1-(4-bromophenoxy)-3,7-diphenylpyrrolo[3,4-g]phthalazine-4,6,8-trione?
The InChIKey is IUGKZNUYDNWWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BrN4O4/c29-16-11-13-19(14-12-16)37-25-20-15-21-23(27(35)32(26(21)34)17-7-3-1-4-8-17)24(30)22(20)28(36)33(31-25)18-9-5-2-6-10-18/h1-15H,30H2.
What are the key properties of 5-amino-1-(4-bromophenoxy)-3,7-diphenylpyrrolo[3,4-g]phthalazine-4,6,8-trione?
5-amino-1-(4-bromophenoxy)-3,7-diphenylpyrrolo[3,4-g]phthalazine-4,6,8-trione has a molecular weight of 553.37 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-bromophenoxy)-3,7-diphenylpyrrolo[3,4-g]phthalazine-4,6,8-trione is sourced from PubChem (CID 15856777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).