1-phenyl-8-(2-trimethylsilylethynyl)-3,5-dihydro-2-benzazepin-4-one

C21H21NOSi — CID 160629206

IUPAC1-phenyl-8-(2-trimethylsilylethynyl)-3,5-dihydro-2-benzazepin-4-one
SMILESC[Si](C)(C)C#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)C2
InChIInChI=1S/C21H21NOSi/c1-24(2,3)12-11-16-9-10-18-14-19(23)15-22-21(20(18)13-16)17-7-5-4-6-8-17/h4-10,13H,14-15H2,1-3H3
InChIKeyNUMDNBNBXXDBDW-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.88
Rot. Bonds1

About 1-phenyl-8-(2-trimethylsilylethynyl)-3,5-dihydro-2-benzazepin-4-one

1-phenyl-8-(2-trimethylsilylethynyl)-3,5-dihydro-2-benzazepin-4-one (PubChem CID 160629206) has the molecular formula C21H21NOSi and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-phenyl-8-(2-trimethylsilylethynyl)-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name1-phenyl-8-(2-trimethylsilylethynyl)-3,5-dihydro-2-benzazepin-4-one
PubChem CID160629206
Molecular FormulaC21H21NOSi
Molecular Weight331.49 g/mol
Exact Mass331.14
IUPAC Name1-phenyl-8-(2-trimethylsilylethynyl)-3,5-dihydro-2-benzazepin-4-one
SMILESC[Si](C)(C)C#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)C2
InChIInChI=1S/C21H21NOSi/c1-24(2,3)12-11-16-9-10-18-14-19(23)15-22-21(20(18)13-16)17-7-5-4-6-8-17/h4-10,13H,14-15H2,1-3H3
InChIKeyNUMDNBNBXXDBDW-UHFFFAOYSA-N
XLogP3.88
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-phenyl-8-(2-trimethylsilylethynyl)-3,5-dihydro-2-benzazepin-4-one 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 1-phenyl-8-(2-trimethylsilylethynyl)-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of 1-phenyl-8-(2-trimethylsilylethynyl)-3,5-dihydro-2-benzazepin-4-one (CID 160629206) is 1-phenyl-8-(2-trimethylsilylethynyl)-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for 1-phenyl-8-(2-trimethylsilylethynyl)-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for 1-phenyl-8-(2-trimethylsilylethynyl)-3,5-dihydro-2-benzazepin-4-one is C[Si](C)(C)C#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)C2.
What is the InChIKey of 1-phenyl-8-(2-trimethylsilylethynyl)-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is NUMDNBNBXXDBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NOSi/c1-24(2,3)12-11-16-9-10-18-14-19(23)15-22-21(20(18)13-16)17-7-5-4-6-8-17/h4-10,13H,14-15H2,1-3H3.
What are the key properties of 1-phenyl-8-(2-trimethylsilylethynyl)-3,5-dihydro-2-benzazepin-4-one?
1-phenyl-8-(2-trimethylsilylethynyl)-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 331.49 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-8-(2-trimethylsilylethynyl)-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 160629206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).