3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone

C21H30N2O4 — CID 131646900

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone (PubChem CID 131646900) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

• Compound Name: 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone
• PubChem CID: 131646900
• Molecular Formula: C21H30N2O4
• Molecular Weight: 374.48 g/mol
• Exact Mass: 374.22
• IUPAC Name: 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone
• SMILES: COCC1CN(C)CC12CCN(C(=O)c1ccc3c(c1)OCCCO3)CC2
• InChI: InChI=1S/C21H30N2O4/c1-22-13-17(14-25-2)21(15-22)6-8-23(9-7-21)20(24)16-4-5-18-19(12-16)27-11-3-10-26-18/h4-5,12,17H,3,6-11,13-15H2,1-2H3
• InChIKey: WZLSZKXJXPKGJD-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.48
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone?

The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone (CID 131646900) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone.

What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone?

The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone is COCC1CN(C)CC12CCN(C(=O)c1ccc3c(c1)OCCCO3)CC2.

What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone?

The InChIKey is WZLSZKXJXPKGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-22-13-17(14-25-2)21(15-22)6-8-23(9-7-21)20(24)16-4-5-18-19(12-16)27-11-3-10-26-18/h4-5,12,17H,3,6-11,13-15H2,1-2H3.

What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone?

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone has a molecular weight of 374.48 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 131646900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).