1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane

C23H31N5O4S — CID 122335094

About 1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane

1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane (PubChem CID 122335094) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane.

Molecular Properties

• Compound Name: 1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane
• PubChem CID: 122335094
• Molecular Formula: C23H31N5O4S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.21
• IUPAC Name: 1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane
• SMILES: O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
• InChI: InChI=1S/C23H31N5O4S/c29-33(30,19-6-7-20-21(18-19)32-17-5-16-31-20)28-14-12-27(13-15-28)23-9-8-22(24-25-23)26-10-3-1-2-4-11-26/h6-9,18H,1-5,10-17H2
• InChIKey: LWTHXSYPWXTHED-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 88.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane?

The IUPAC name of 1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane (CID 122335094) is 1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane.

What is the SMILES notation for 1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane?

The canonical SMILES for 1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane is O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1.

What is the InChIKey of 1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane?

The InChIKey is LWTHXSYPWXTHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4S/c29-33(30,19-6-7-20-21(18-19)32-17-5-16-31-20)28-14-12-27(13-15-28)23-9-8-22(24-25-23)26-10-3-1-2-4-11-26/h6-9,18H,1-5,10-17H2.

What are the key properties of 1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane?

1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane has a molecular weight of 473.60 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane is sourced from PubChem (CID 122335094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).