1-[1-(2,2-dimethylpropanoyl)-3-ethenyl-4-methyl-4,5-dihydro-3H-2-benzazepin-5-yl]-2,2-dimethylpropan-1-one

C23H31NO2 — CID 134971574

IUPAC1-[1-(2,2-dimethylpropanoyl)-3-ethenyl-4-methyl-4,5-dihydro-3H-2-benzazepin-5-yl]-2,2-dimethylpropan-1-one
SMILESC=CC1N=C(C(=O)C(C)(C)C)c2ccccc2C(C(=O)C(C)(C)C)C1C
InChIInChI=1S/C23H31NO2/c1-9-17-14(2)18(20(25)22(3,4)5)15-12-10-11-13-16(15)19(24-17)21(26)23(6,7)8/h9-14,17-18H,1H2,2-8H3
InChIKeyYBNUYKPIJHRWGO-UHFFFAOYSA-N
MW353.51 g/mol
LogP4.99
Rot. Bonds3

About 1-[1-(2,2-dimethylpropanoyl)-3-ethenyl-4-methyl-4,5-dihydro-3H-2-benzazepin-5-yl]-2,2-dimethylpropan-1-one

1-[1-(2,2-dimethylpropanoyl)-3-ethenyl-4-methyl-4,5-dihydro-3H-2-benzazepin-5-yl]-2,2-dimethylpropan-1-one (PubChem CID 134971574) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-[1-(2,2-dimethylpropanoyl)-3-ethenyl-4-methyl-4,5-dihydro-3H-2-benzazepin-5-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[1-(2,2-dimethylpropanoyl)-3-ethenyl-4-methyl-4,5-dihydro-3H-2-benzazepin-5-yl]-2,2-dimethylpropan-1-one
PubChem CID134971574
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name1-[1-(2,2-dimethylpropanoyl)-3-ethenyl-4-methyl-4,5-dihydro-3H-2-benzazepin-5-yl]-2,2-dimethylpropan-1-one
SMILESC=CC1N=C(C(=O)C(C)(C)C)c2ccccc2C(C(=O)C(C)(C)C)C1C
InChIInChI=1S/C23H31NO2/c1-9-17-14(2)18(20(25)22(3,4)5)15-12-10-11-13-16(15)19(24-17)21(26)23(6,7)8/h9-14,17-18H,1H2,2-8H3
InChIKeyYBNUYKPIJHRWGO-UHFFFAOYSA-N
XLogP4.99
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-dimethylpropanoyl)-3-ethenyl-4-methyl-4,5-dihydro-3H-2-benzazepin-5-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[1-(2,2-dimethylpropanoyl)-3-ethenyl-4-methyl-4,5-dihydro-3H-2-benzazepin-5-yl]-2,2-dimethylpropan-1-one (CID 134971574) is 1-[1-(2,2-dimethylpropanoyl)-3-ethenyl-4-methyl-4,5-dihydro-3H-2-benzazepin-5-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[1-(2,2-dimethylpropanoyl)-3-ethenyl-4-methyl-4,5-dihydro-3H-2-benzazepin-5-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[1-(2,2-dimethylpropanoyl)-3-ethenyl-4-methyl-4,5-dihydro-3H-2-benzazepin-5-yl]-2,2-dimethylpropan-1-one is C=CC1N=C(C(=O)C(C)(C)C)c2ccccc2C(C(=O)C(C)(C)C)C1C.
What is the InChIKey of 1-[1-(2,2-dimethylpropanoyl)-3-ethenyl-4-methyl-4,5-dihydro-3H-2-benzazepin-5-yl]-2,2-dimethylpropan-1-one?
The InChIKey is YBNUYKPIJHRWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2/c1-9-17-14(2)18(20(25)22(3,4)5)15-12-10-11-13-16(15)19(24-17)21(26)23(6,7)8/h9-14,17-18H,1H2,2-8H3.
What are the key properties of 1-[1-(2,2-dimethylpropanoyl)-3-ethenyl-4-methyl-4,5-dihydro-3H-2-benzazepin-5-yl]-2,2-dimethylpropan-1-one?
1-[1-(2,2-dimethylpropanoyl)-3-ethenyl-4-methyl-4,5-dihydro-3H-2-benzazepin-5-yl]-2,2-dimethylpropan-1-one has a molecular weight of 353.51 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-dimethylpropanoyl)-3-ethenyl-4-methyl-4,5-dihydro-3H-2-benzazepin-5-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 134971574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).