3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carbonyl]-1H-pyridazin-6-one

C17H22N6O2 — CID 131688554

About 3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carbonyl]-1H-pyridazin-6-one

3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carbonyl]-1H-pyridazin-6-one (PubChem CID 131688554) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carbonyl]-1H-pyridazin-6-one
• PubChem CID: 131688554
• Molecular Formula: C17H22N6O2
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.18
• IUPAC Name: 3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carbonyl]-1H-pyridazin-6-one
• SMILES: O=C(c1ccc(=O)[nH]n1)N1Cc2nccn2CC(CN2CCCC2)C1
• InChI: InChI=1S/C17H22N6O2/c24-16-4-3-14(19-20-16)17(25)23-11-13(9-21-6-1-2-7-21)10-22-8-5-18-15(22)12-23/h3-5,8,13H,1-2,6-7,9-12H2,(H,20,24)
• InChIKey: IJYJSLUZARKOLU-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.40
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carbonyl]-1H-pyridazin-6-one?

The IUPAC name of 3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carbonyl]-1H-pyridazin-6-one (CID 131688554) is 3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carbonyl]-1H-pyridazin-6-one.

What is the SMILES notation for 3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carbonyl]-1H-pyridazin-6-one?

The canonical SMILES for 3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carbonyl]-1H-pyridazin-6-one is O=C(c1ccc(=O)[nH]n1)N1Cc2nccn2CC(CN2CCCC2)C1.

What is the InChIKey of 3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carbonyl]-1H-pyridazin-6-one?

The InChIKey is IJYJSLUZARKOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c24-16-4-3-14(19-20-16)17(25)23-11-13(9-21-6-1-2-7-21)10-22-8-5-18-15(22)12-23/h3-5,8,13H,1-2,6-7,9-12H2,(H,20,24).

What are the key properties of 3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carbonyl]-1H-pyridazin-6-one?

3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carbonyl]-1H-pyridazin-6-one has a molecular weight of 342.40 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 131688554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).