6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-hydroxyethyl)pyridazin-3-one

C20H25N3O2 — CID 44540903

IUPAC6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-hydroxyethyl)pyridazin-3-one
SMILESO=c1ccc(-c2ccc3c(c2)CCN(C2CCC2)CC3)nn1CCO
InChIInChI=1S/C20H25N3O2/c24-13-12-23-20(25)7-6-19(21-23)17-5-4-15-8-10-22(18-2-1-3-18)11-9-16(15)14-17/h4-7,14,18,24H,1-3,8-13H2
InChIKeyVXVTYKKSYCKABF-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.86
Rot. Bonds4

About 6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-hydroxyethyl)pyridazin-3-one

6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-hydroxyethyl)pyridazin-3-one (PubChem CID 44540903) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-hydroxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-hydroxyethyl)pyridazin-3-one
PubChem CID44540903
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-hydroxyethyl)pyridazin-3-one
SMILESO=c1ccc(-c2ccc3c(c2)CCN(C2CCC2)CC3)nn1CCO
InChIInChI=1S/C20H25N3O2/c24-13-12-23-20(25)7-6-19(21-23)17-5-4-15-8-10-22(18-2-1-3-18)11-9-16(15)14-17/h4-7,14,18,24H,1-3,8-13H2
InChIKeyVXVTYKKSYCKABF-UHFFFAOYSA-N
XLogP1.86
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-hydroxyethyl)pyridazin-3-one?
The IUPAC name of 6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-hydroxyethyl)pyridazin-3-one (CID 44540903) is 6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-hydroxyethyl)pyridazin-3-one.
What is the SMILES notation for 6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-hydroxyethyl)pyridazin-3-one?
The canonical SMILES for 6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-hydroxyethyl)pyridazin-3-one is O=c1ccc(-c2ccc3c(c2)CCN(C2CCC2)CC3)nn1CCO.
What is the InChIKey of 6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-hydroxyethyl)pyridazin-3-one?
The InChIKey is VXVTYKKSYCKABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c24-13-12-23-20(25)7-6-19(21-23)17-5-4-15-8-10-22(18-2-1-3-18)11-9-16(15)14-17/h4-7,14,18,24H,1-3,8-13H2.
What are the key properties of 6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-hydroxyethyl)pyridazin-3-one?
6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-hydroxyethyl)pyridazin-3-one has a molecular weight of 339.44 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-hydroxyethyl)pyridazin-3-one is sourced from PubChem (CID 44540903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).