2-(3-bromophenyl)-6-(cyclohexylamino)benzo[de]isoquinoline-1,3-dione

C24H21BrN2O2 — CID 11604802

IUPAC2-(3-bromophenyl)-6-(cyclohexylamino)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(NC4CCCCC4)ccc(c23)C(=O)N1c1cccc(Br)c1
InChIInChI=1S/C24H21BrN2O2/c25-15-6-4-9-17(14-15)27-23(28)19-11-5-10-18-21(26-16-7-2-1-3-8-16)13-12-20(22(18)19)24(27)29/h4-6,9-14,16,26H,1-3,7-8H2
InChIKeyIVNRMLNYNXNUNM-UHFFFAOYSA-N
MW449.35 g/mol
LogP6.15
Rot. Bonds3

About 2-(3-bromophenyl)-6-(cyclohexylamino)benzo[de]isoquinoline-1,3-dione

2-(3-bromophenyl)-6-(cyclohexylamino)benzo[de]isoquinoline-1,3-dione (PubChem CID 11604802) has the molecular formula C24H21BrN2O2 and a molecular weight of 449.35 g/mol. Its IUPAC name is 2-(3-bromophenyl)-6-(cyclohexylamino)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3-bromophenyl)-6-(cyclohexylamino)benzo[de]isoquinoline-1,3-dione
PubChem CID11604802
Molecular FormulaC24H21BrN2O2
Molecular Weight449.35 g/mol
Exact Mass448.08
IUPAC Name2-(3-bromophenyl)-6-(cyclohexylamino)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(NC4CCCCC4)ccc(c23)C(=O)N1c1cccc(Br)c1
InChIInChI=1S/C24H21BrN2O2/c25-15-6-4-9-17(14-15)27-23(28)19-11-5-10-18-21(26-16-7-2-1-3-8-16)13-12-20(22(18)19)24(27)29/h4-6,9-14,16,26H,1-3,7-8H2
InChIKeyIVNRMLNYNXNUNM-UHFFFAOYSA-N
XLogP6.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-bromophenyl)-6-(cyclohexylamino)benzo[de]isoquinoline-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-(3-bromophenyl)-6-(cyclohexylamino)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(3-bromophenyl)-6-(cyclohexylamino)benzo[de]isoquinoline-1,3-dione (CID 11604802) is 2-(3-bromophenyl)-6-(cyclohexylamino)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3-bromophenyl)-6-(cyclohexylamino)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(3-bromophenyl)-6-(cyclohexylamino)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(NC4CCCCC4)ccc(c23)C(=O)N1c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-6-(cyclohexylamino)benzo[de]isoquinoline-1,3-dione?
The InChIKey is IVNRMLNYNXNUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O2/c25-15-6-4-9-17(14-15)27-23(28)19-11-5-10-18-21(26-16-7-2-1-3-8-16)13-12-20(22(18)19)24(27)29/h4-6,9-14,16,26H,1-3,7-8H2.
What are the key properties of 2-(3-bromophenyl)-6-(cyclohexylamino)benzo[de]isoquinoline-1,3-dione?
2-(3-bromophenyl)-6-(cyclohexylamino)benzo[de]isoquinoline-1,3-dione has a molecular weight of 449.35 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-6-(cyclohexylamino)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 11604802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).