2-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide

C18H25N3O5 — CID 56759642

About 2-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide

2-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide (PubChem CID 56759642) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
• PubChem CID: 56759642
• Molecular Formula: C18H25N3O5
• Molecular Weight: 363.41 g/mol
• Exact Mass: 363.18
• IUPAC Name: 2-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
• SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cc2c(cc1OC)OCCCO2
• InChI: InChI=1S/C18H25N3O5/c1-19-17(22)9-13-18(23)20-4-5-21(13)11-12-8-15-16(10-14(12)24-2)26-7-3-6-25-15/h8,10,13H,3-7,9,11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: JPZJKGKYYHQWMU-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.41
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?

The IUPAC name of 2-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide (CID 56759642) is 2-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide.

What is the SMILES notation for 2-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?

The canonical SMILES for 2-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide is CNC(=O)CC1C(=O)NCCN1Cc1cc2c(cc1OC)OCCCO2.

What is the InChIKey of 2-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?

The InChIKey is JPZJKGKYYHQWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-19-17(22)9-13-18(23)20-4-5-21(13)11-12-8-15-16(10-14(12)24-2)26-7-3-6-25-15/h8,10,13H,3-7,9,11H2,1-2H3,(H,19,22)(H,20,23).

What are the key properties of 2-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?

2-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide has a molecular weight of 363.41 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide is sourced from PubChem (CID 56759642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).