2-[[5-(4-ethylphenyl)-3,3,5-trimethyl-1-oxo-4H-2-benzazepin-2-yl]methyl]isoindole-1,3-dione

C30H30N2O3 — CID 23960204

IUPAC2-[[5-(4-ethylphenyl)-3,3,5-trimethyl-1-oxo-4H-2-benzazepin-2-yl]methyl]isoindole-1,3-dione
SMILESCCc1ccc(C2(C)CC(C)(C)N(CN3C(=O)c4ccccc4C3=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C30H30N2O3/c1-5-20-14-16-21(17-15-20)30(4)18-29(2,3)32(28(35)24-12-8-9-13-25(24)30)19-31-26(33)22-10-6-7-11-23(22)27(31)34/h6-17H,5,18-19H2,1-4H3
InChIKeyFIYJWSYHRLFEBT-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.43
Rot. Bonds4

About 2-[[5-(4-ethylphenyl)-3,3,5-trimethyl-1-oxo-4H-2-benzazepin-2-yl]methyl]isoindole-1,3-dione

2-[[5-(4-ethylphenyl)-3,3,5-trimethyl-1-oxo-4H-2-benzazepin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 23960204) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[[5-(4-ethylphenyl)-3,3,5-trimethyl-1-oxo-4H-2-benzazepin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-(4-ethylphenyl)-3,3,5-trimethyl-1-oxo-4H-2-benzazepin-2-yl]methyl]isoindole-1,3-dione
PubChem CID23960204
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Name2-[[5-(4-ethylphenyl)-3,3,5-trimethyl-1-oxo-4H-2-benzazepin-2-yl]methyl]isoindole-1,3-dione
SMILESCCc1ccc(C2(C)CC(C)(C)N(CN3C(=O)c4ccccc4C3=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C30H30N2O3/c1-5-20-14-16-21(17-15-20)30(4)18-29(2,3)32(28(35)24-12-8-9-13-25(24)30)19-31-26(33)22-10-6-7-11-23(22)27(31)34/h6-17H,5,18-19H2,1-4H3
InChIKeyFIYJWSYHRLFEBT-UHFFFAOYSA-N
XLogP5.43
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[5-(4-ethylphenyl)-3,3,5-trimethyl-1-oxo-4H-2-benzazepin-2-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-[[5-(4-ethylphenyl)-3,3,5-trimethyl-1-oxo-4H-2-benzazepin-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-(4-ethylphenyl)-3,3,5-trimethyl-1-oxo-4H-2-benzazepin-2-yl]methyl]isoindole-1,3-dione (CID 23960204) is 2-[[5-(4-ethylphenyl)-3,3,5-trimethyl-1-oxo-4H-2-benzazepin-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-(4-ethylphenyl)-3,3,5-trimethyl-1-oxo-4H-2-benzazepin-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-(4-ethylphenyl)-3,3,5-trimethyl-1-oxo-4H-2-benzazepin-2-yl]methyl]isoindole-1,3-dione is CCc1ccc(C2(C)CC(C)(C)N(CN3C(=O)c4ccccc4C3=O)C(=O)c3ccccc32)cc1.
What is the InChIKey of 2-[[5-(4-ethylphenyl)-3,3,5-trimethyl-1-oxo-4H-2-benzazepin-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is FIYJWSYHRLFEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3/c1-5-20-14-16-21(17-15-20)30(4)18-29(2,3)32(28(35)24-12-8-9-13-25(24)30)19-31-26(33)22-10-6-7-11-23(22)27(31)34/h6-17H,5,18-19H2,1-4H3.
What are the key properties of 2-[[5-(4-ethylphenyl)-3,3,5-trimethyl-1-oxo-4H-2-benzazepin-2-yl]methyl]isoindole-1,3-dione?
2-[[5-(4-ethylphenyl)-3,3,5-trimethyl-1-oxo-4H-2-benzazepin-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 466.58 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethylphenyl)-3,3,5-trimethyl-1-oxo-4H-2-benzazepin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 23960204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).