3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(8S)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]methanone

C20H28N2O4 — CID 124821881

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(8S)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]methanone

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(8S)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]methanone (PubChem CID 124821881) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(8S)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]methanone.

Molecular Properties

• Compound Name: 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(8S)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]methanone
• PubChem CID: 124821881
• Molecular Formula: C20H28N2O4
• Molecular Weight: 360.45 g/mol
• Exact Mass: 360.20
• IUPAC Name: 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(8S)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]methanone
• SMILES: COC[C@H]1CCN(C)C2(C1)CN(C(=O)c1ccc3c(c1)OCCCO3)C2
• InChI: InChI=1S/C20H28N2O4/c1-21-7-6-15(12-24-2)11-20(21)13-22(14-20)19(23)16-4-5-17-18(10-16)26-9-3-8-25-17/h4-5,10,15H,3,6-9,11-14H2,1-2H3/t15-/m0/s1
• InChIKey: YTUJYVFPXVGGAD-HNNXBMFYSA-N
• XLogP: 2.03
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.45
LogP ≤ 5	2.03
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-[(8S)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]methanone?

The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(8S)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]methanone (CID 124821881) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(8S)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]methanone.

What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(8S)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]methanone?

The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(8S)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]methanone is COC[C@H]1CCN(C)C2(C1)CN(C(=O)c1ccc3c(c1)OCCCO3)C2.

What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(8S)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]methanone?

The InChIKey is YTUJYVFPXVGGAD-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-21-7-6-15(12-24-2)11-20(21)13-22(14-20)19(23)16-4-5-17-18(10-16)26-9-3-8-25-17/h4-5,10,15H,3,6-9,11-14H2,1-2H3/t15-/m0/s1.

What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(8S)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]methanone?

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(8S)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]methanone has a molecular weight of 360.45 g/mol, XLogP of 2.03, 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-[(8S)-8-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]methanone is sourced from PubChem (CID 124821881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).