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

C21H27N3O — CID 44540722

IUPAC6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1nc(-c2ccc3c(c2)CCN(C2CCC2)CC3)ccc1=O
InChIInChI=1S/C21H27N3O/c1-15(2)24-21(25)9-8-20(22-24)18-7-6-16-10-12-23(19-4-3-5-19)13-11-17(16)14-18/h6-9,14-15,19H,3-5,10-13H2,1-2H3
InChIKeyUUNLVBNCLQHULD-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.44
Rot. Bonds3

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

6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-propan-2-ylpyridazin-3-one (PubChem CID 44540722) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-propan-2-ylpyridazin-3-one
PubChem CID44540722
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1nc(-c2ccc3c(c2)CCN(C2CCC2)CC3)ccc1=O
InChIInChI=1S/C21H27N3O/c1-15(2)24-21(25)9-8-20(22-24)18-7-6-16-10-12-23(19-4-3-5-19)13-11-17(16)14-18/h6-9,14-15,19H,3-5,10-13H2,1-2H3
InChIKeyUUNLVBNCLQHULD-UHFFFAOYSA-N
XLogP3.44
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-propan-2-ylpyridazin-3-one?
The IUPAC name of 6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-propan-2-ylpyridazin-3-one (CID 44540722) is 6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-propan-2-ylpyridazin-3-one is CC(C)n1nc(-c2ccc3c(c2)CCN(C2CCC2)CC3)ccc1=O.
What is the InChIKey of 6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-propan-2-ylpyridazin-3-one?
The InChIKey is UUNLVBNCLQHULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-15(2)24-21(25)9-8-20(22-24)18-7-6-16-10-12-23(19-4-3-5-19)13-11-17(16)14-18/h6-9,14-15,19H,3-5,10-13H2,1-2H3.
What are the key properties of 6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-propan-2-ylpyridazin-3-one?
6-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-propan-2-ylpyridazin-3-one has a molecular weight of 337.47 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 44540722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).