7,8-dimethoxy-3-(3-phenylprop-2-enyl)-1H-3-benzazepin-2-one

C21H21NO3 — CID 71826933

IUPAC7,8-dimethoxy-3-(3-phenylprop-2-enyl)-1H-3-benzazepin-2-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC=Cc1ccccc1)C=C2
InChIInChI=1S/C21H21NO3/c1-24-19-13-17-10-12-22(11-6-9-16-7-4-3-5-8-16)21(23)15-18(17)14-20(19)25-2/h3-10,12-14H,11,15H2,1-2H3
InChIKeySDWCEAJXGPTNJJ-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.77
Rot. Bonds5

About 7,8-dimethoxy-3-(3-phenylprop-2-enyl)-1H-3-benzazepin-2-one

7,8-dimethoxy-3-(3-phenylprop-2-enyl)-1H-3-benzazepin-2-one (PubChem CID 71826933) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 7,8-dimethoxy-3-(3-phenylprop-2-enyl)-1H-3-benzazepin-2-one.

Molecular Properties

Compound Name7,8-dimethoxy-3-(3-phenylprop-2-enyl)-1H-3-benzazepin-2-one
PubChem CID71826933
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name7,8-dimethoxy-3-(3-phenylprop-2-enyl)-1H-3-benzazepin-2-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC=Cc1ccccc1)C=C2
InChIInChI=1S/C21H21NO3/c1-24-19-13-17-10-12-22(11-6-9-16-7-4-3-5-8-16)21(23)15-18(17)14-20(19)25-2/h3-10,12-14H,11,15H2,1-2H3
InChIKeySDWCEAJXGPTNJJ-UHFFFAOYSA-N
XLogP3.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one
CID 123825761
3-(3-hydroxypropyl)-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 90268326
3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium
CID 144748292
3-[(3-fluorophenyl)methyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 71709298
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 97488182
7,8-dimethoxy-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-3-benzazepin-2-one
CID 71825604
3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 11530069
7,8-dimethoxy-3-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-1H-3-benzazepin-2-one
CID 97488818
3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 75489513
3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 13319937
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide
CID 71826016
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 75489109

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-(3-phenylprop-2-enyl)-1H-3-benzazepin-2-one?
The IUPAC name of 7,8-dimethoxy-3-(3-phenylprop-2-enyl)-1H-3-benzazepin-2-one (CID 71826933) is 7,8-dimethoxy-3-(3-phenylprop-2-enyl)-1H-3-benzazepin-2-one.
What is the SMILES notation for 7,8-dimethoxy-3-(3-phenylprop-2-enyl)-1H-3-benzazepin-2-one?
The canonical SMILES for 7,8-dimethoxy-3-(3-phenylprop-2-enyl)-1H-3-benzazepin-2-one is COc1cc2c(cc1OC)CC(=O)N(CC=Cc1ccccc1)C=C2.
What is the InChIKey of 7,8-dimethoxy-3-(3-phenylprop-2-enyl)-1H-3-benzazepin-2-one?
The InChIKey is SDWCEAJXGPTNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-24-19-13-17-10-12-22(11-6-9-16-7-4-3-5-8-16)21(23)15-18(17)14-20(19)25-2/h3-10,12-14H,11,15H2,1-2H3.
What are the key properties of 7,8-dimethoxy-3-(3-phenylprop-2-enyl)-1H-3-benzazepin-2-one?
7,8-dimethoxy-3-(3-phenylprop-2-enyl)-1H-3-benzazepin-2-one has a molecular weight of 335.40 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3-(3-phenylprop-2-enyl)-1H-3-benzazepin-2-one is sourced from PubChem (CID 71826933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).