6-(2-phenylethynyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one

C18H15NO — CID 59746220

IUPAC6-(2-phenylethynyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESO=C1NCCCc2c(C#Cc3ccccc3)cccc21
InChIInChI=1S/C18H15NO/c20-18-17-9-4-8-15(16(17)10-5-13-19-18)12-11-14-6-2-1-3-7-14/h1-4,6-9H,5,10,13H2,(H,19,20)
InChIKeyBGLQGKXYOVWXSM-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.76
Rot. Bonds

About 6-(2-phenylethynyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one

6-(2-phenylethynyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 59746220) has the molecular formula C18H15NO and a molecular weight of 261.32 g/mol. Its IUPAC name is 6-(2-phenylethynyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name6-(2-phenylethynyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID59746220
Molecular FormulaC18H15NO
Molecular Weight261.32 g/mol
Exact Mass261.12
IUPAC Name6-(2-phenylethynyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESO=C1NCCCc2c(C#Cc3ccccc3)cccc21
InChIInChI=1S/C18H15NO/c20-18-17-9-4-8-15(16(17)10-5-13-19-18)12-11-14-6-2-1-3-7-14/h1-4,6-9H,5,10,13H2,(H,19,20)
InChIKeyBGLQGKXYOVWXSM-UHFFFAOYSA-N
XLogP2.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-(2-phenylethynyl)-2,3,4,5-tetrahydro-2-benzazepin-1-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 6-(2-phenylethynyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 6-(2-phenylethynyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 59746220) is 6-(2-phenylethynyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 6-(2-phenylethynyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 6-(2-phenylethynyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one is O=C1NCCCc2c(C#Cc3ccccc3)cccc21.
What is the InChIKey of 6-(2-phenylethynyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is BGLQGKXYOVWXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO/c20-18-17-9-4-8-15(16(17)10-5-13-19-18)12-11-14-6-2-1-3-7-14/h1-4,6-9H,5,10,13H2,(H,19,20).
What are the key properties of 6-(2-phenylethynyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
6-(2-phenylethynyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 261.32 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-phenylethynyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 59746220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).