3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridazin-6-one

C22H17N3O4S — CID 56720555

About 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridazin-6-one

3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridazin-6-one (PubChem CID 56720555) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridazin-6-one
• PubChem CID: 56720555
• Molecular Formula: C22H17N3O4S
• Molecular Weight: 419.46 g/mol
• Exact Mass: 419.09
• IUPAC Name: 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridazin-6-one
• SMILES: O=C(c1ccc(=O)[nH]n1)N1CCOc2c(O)cc(-c3csc4ccccc34)cc2C1
• InChI: InChI=1S/C22H17N3O4S/c26-18-10-13(16-12-30-19-4-2-1-3-15(16)19)9-14-11-25(7-8-29-21(14)18)22(28)17-5-6-20(27)24-23-17/h1-6,9-10,12,26H,7-8,11H2,(H,24,27)
• InChIKey: WBGAKSIVHYEMJV-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.46
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridazin-6-one?

The IUPAC name of 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridazin-6-one (CID 56720555) is 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridazin-6-one.

What is the SMILES notation for 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridazin-6-one?

The canonical SMILES for 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridazin-6-one is O=C(c1ccc(=O)[nH]n1)N1CCOc2c(O)cc(-c3csc4ccccc34)cc2C1.

What is the InChIKey of 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridazin-6-one?

The InChIKey is WBGAKSIVHYEMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c26-18-10-13(16-12-30-19-4-2-1-3-15(16)19)9-14-11-25(7-8-29-21(14)18)22(28)17-5-6-20(27)24-23-17/h1-6,9-10,12,26H,7-8,11H2,(H,24,27).

What are the key properties of 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridazin-6-one?

3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridazin-6-one has a molecular weight of 419.46 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 56720555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).