[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone

C20H20N6O3 — CID 95368525

About [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone (PubChem CID 95368525) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
• PubChem CID: 95368525
• Molecular Formula: C20H20N6O3
• Molecular Weight: 392.42 g/mol
• Exact Mass: 392.16
• IUPAC Name: [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
• SMILES: O=C([C@H]1COc2ccccc2O1)N1CCN(c2ccc(-n3ccnc3)nn2)CC1
• InChI: InChI=1S/C20H20N6O3/c27-20(17-13-28-15-3-1-2-4-16(15)29-17)25-11-9-24(10-12-25)18-5-6-19(23-22-18)26-8-7-21-14-26/h1-8,14,17H,9-13H2/t17-/m1/s1
• InChIKey: ZJTPNQDUMPHCQL-QGZVFWFLSA-N
• XLogP: 1.15
• TPSA: 85.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.42
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone?

The IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone (CID 95368525) is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone?

The canonical SMILES for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone is O=C([C@H]1COc2ccccc2O1)N1CCN(c2ccc(-n3ccnc3)nn2)CC1.

What is the InChIKey of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone?

The InChIKey is ZJTPNQDUMPHCQL-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20N6O3/c27-20(17-13-28-15-3-1-2-4-16(15)29-17)25-11-9-24(10-12-25)18-5-6-19(23-22-18)26-8-7-21-14-26/h1-8,14,17H,9-13H2/t17-/m1/s1.

What are the key properties of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone?

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone has a molecular weight of 392.42 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 95368525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).