4-[(7R)-7-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one

C22H27N5O4 — CID 169236529

About 4-[(7R)-7-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one

4-[(7R)-7-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one (PubChem CID 169236529) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-[(7R)-7-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one.

Molecular Properties

• Compound Name: 4-[(7R)-7-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one
• PubChem CID: 169236529
• Molecular Formula: C22H27N5O4
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.21
• IUPAC Name: 4-[(7R)-7-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one
• SMILES: Cn1nc(-c2n[nH]c3ccc(OC4(C)CC4)cc23)cc(N2CCO[C@@H](CO)CC2)c1=O
• InChI: InChI=1S/C22H27N5O4/c1-22(6-7-22)31-14-3-4-17-16(11-14)20(24-23-17)18-12-19(21(29)26(2)25-18)27-8-5-15(13-28)30-10-9-27/h3-4,11-12,15,28H,5-10,13H2,1-2H3,(H,23,24)/t15-/m1/s1
• InChIKey: LCYBRYLWJFDUJM-OAHLLOKOSA-N
• XLogP: 1.84
• TPSA: 105.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(7R)-7-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one?

The IUPAC name of 4-[(7R)-7-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one (CID 169236529) is 4-[(7R)-7-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one.

What is the SMILES notation for 4-[(7R)-7-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one?

The canonical SMILES for 4-[(7R)-7-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one is Cn1nc(-c2n[nH]c3ccc(OC4(C)CC4)cc23)cc(N2CCO[C@@H](CO)CC2)c1=O.

What is the InChIKey of 4-[(7R)-7-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one?

The InChIKey is LCYBRYLWJFDUJM-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-22(6-7-22)31-14-3-4-17-16(11-14)20(24-23-17)18-12-19(21(29)26(2)25-18)27-8-5-15(13-28)30-10-9-27/h3-4,11-12,15,28H,5-10,13H2,1-2H3,(H,23,24)/t15-/m1/s1.

What are the key properties of 4-[(7R)-7-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one?

4-[(7R)-7-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one has a molecular weight of 425.49 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7R)-7-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one is sourced from PubChem (CID 169236529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).