1-(3-ethenyl-4-methyl-3,4-dihydro-2-benzazepin-2-yl)-2,2-dimethylpropan-1-one

C18H23NO — CID 134855504

IUPAC1-(3-ethenyl-4-methyl-3,4-dihydro-2-benzazepin-2-yl)-2,2-dimethylpropan-1-one
SMILESC=CC1C(C)C=c2ccccc2=CN1C(=O)C(C)(C)C
InChIInChI=1S/C18H23NO/c1-6-16-13(2)11-14-9-7-8-10-15(14)12-19(16)17(20)18(3,4)5/h6-13,16H,1H2,2-5H3
InChIKeyDEYZEBSIWUFWGD-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.28
Rot. Bonds1

About 1-(3-ethenyl-4-methyl-3,4-dihydro-2-benzazepin-2-yl)-2,2-dimethylpropan-1-one

1-(3-ethenyl-4-methyl-3,4-dihydro-2-benzazepin-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 134855504) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-(3-ethenyl-4-methyl-3,4-dihydro-2-benzazepin-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(3-ethenyl-4-methyl-3,4-dihydro-2-benzazepin-2-yl)-2,2-dimethylpropan-1-one
PubChem CID134855504
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name1-(3-ethenyl-4-methyl-3,4-dihydro-2-benzazepin-2-yl)-2,2-dimethylpropan-1-one
SMILESC=CC1C(C)C=c2ccccc2=CN1C(=O)C(C)(C)C
InChIInChI=1S/C18H23NO/c1-6-16-13(2)11-14-9-7-8-10-15(14)12-19(16)17(20)18(3,4)5/h6-13,16H,1H2,2-5H3
InChIKeyDEYZEBSIWUFWGD-UHFFFAOYSA-N
XLogP2.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-ethenyl-4-methyl-3,4-dihydro-2-benzazepin-2-yl)-2,2-dimethylpropan-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 1-(3-ethenyl-4-methyl-3,4-dihydro-2-benzazepin-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(3-ethenyl-4-methyl-3,4-dihydro-2-benzazepin-2-yl)-2,2-dimethylpropan-1-one (CID 134855504) is 1-(3-ethenyl-4-methyl-3,4-dihydro-2-benzazepin-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(3-ethenyl-4-methyl-3,4-dihydro-2-benzazepin-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(3-ethenyl-4-methyl-3,4-dihydro-2-benzazepin-2-yl)-2,2-dimethylpropan-1-one is C=CC1C(C)C=c2ccccc2=CN1C(=O)C(C)(C)C.
What is the InChIKey of 1-(3-ethenyl-4-methyl-3,4-dihydro-2-benzazepin-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is DEYZEBSIWUFWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-6-16-13(2)11-14-9-7-8-10-15(14)12-19(16)17(20)18(3,4)5/h6-13,16H,1H2,2-5H3.
What are the key properties of 1-(3-ethenyl-4-methyl-3,4-dihydro-2-benzazepin-2-yl)-2,2-dimethylpropan-1-one?
1-(3-ethenyl-4-methyl-3,4-dihydro-2-benzazepin-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 269.39 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethenyl-4-methyl-3,4-dihydro-2-benzazepin-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 134855504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).