1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone

C19H25N3O3 — CID 56819368

IUPAC1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCOc1cc2c(cc1OC)CCN(C(=O)Cn1nc(C)cc1C)CC2
InChIInChI=1S/C19H25N3O3/c1-13-9-14(2)22(20-13)12-19(23)21-7-5-15-10-17(24-3)18(25-4)11-16(15)6-8-21/h9-11H,5-8,12H2,1-4H3
InChIKeyZLJNNRUKGWVABG-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.14
Rot. Bonds4

About 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone

1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 56819368) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID56819368
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCOc1cc2c(cc1OC)CCN(C(=O)Cn1nc(C)cc1C)CC2
InChIInChI=1S/C19H25N3O3/c1-13-9-14(2)22(20-13)12-19(23)21-7-5-15-10-17(24-3)18(25-4)11-16(15)6-8-21/h9-11H,5-8,12H2,1-4H3
InChIKeyZLJNNRUKGWVABG-UHFFFAOYSA-N
XLogP2.14
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone (CID 56819368) is 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone is COc1cc2c(cc1OC)CCN(C(=O)Cn1nc(C)cc1C)CC2.
What is the InChIKey of 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is ZLJNNRUKGWVABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13-9-14(2)22(20-13)12-19(23)21-7-5-15-10-17(24-3)18(25-4)11-16(15)6-8-21/h9-11H,5-8,12H2,1-4H3.
What are the key properties of 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 343.43 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 56819368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).