2,2-difluoro-N-[[1-hydroxy-2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-[5-(2-methoxyethoxy)cyclohepta-2,4-dien-1-yl]acetamide

C26H33F2N3O6 — CID 162574341

About 2,2-difluoro-N-[[1-hydroxy-2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-[5-(2-methoxyethoxy)cyclohepta-2,4-dien-1-yl]acetamide

2,2-difluoro-N-[[1-hydroxy-2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-[5-(2-methoxyethoxy)cyclohepta-2,4-dien-1-yl]acetamide (PubChem CID 162574341) has the molecular formula C26H33F2N3O6 and a molecular weight of 521.56 g/mol. Its IUPAC name is 2,2-difluoro-N-[[1-hydroxy-2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-[5-(2-methoxyethoxy)cyclohepta-2,4-dien-1-yl]acetamide.

Molecular Properties

• Compound Name: 2,2-difluoro-N-[[1-hydroxy-2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-[5-(2-methoxyethoxy)cyclohepta-2,4-dien-1-yl]acetamide
• PubChem CID: 162574341
• Molecular Formula: C26H33F2N3O6
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.23
• IUPAC Name: 2,2-difluoro-N-[[1-hydroxy-2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-[5-(2-methoxyethoxy)cyclohepta-2,4-dien-1-yl]acetamide
• SMILES: COCCOC1=CC=CC(C(F)(F)C(=O)NCc2ccc3c(c2)CN(C2CCC(O)NC2=O)C3O)CC1
• InChI: InChI=1S/C26H33F2N3O6/c1-36-11-12-37-19-4-2-3-18(6-7-19)26(27,28)25(35)29-14-16-5-8-20-17(13-16)15-31(24(20)34)21-9-10-22(32)30-23(21)33/h2-5,8,13,18,21-22,24,32,34H,6-7,9-12,14-15H2,1H3,(H,29,35)(H,30,33)
• InChIKey: XCTXCKOTRNSWSR-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[[1-hydroxy-2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-[5-(2-methoxyethoxy)cyclohepta-2,4-dien-1-yl]acetamide?

The IUPAC name of 2,2-difluoro-N-[[1-hydroxy-2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-[5-(2-methoxyethoxy)cyclohepta-2,4-dien-1-yl]acetamide (CID 162574341) is 2,2-difluoro-N-[[1-hydroxy-2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-[5-(2-methoxyethoxy)cyclohepta-2,4-dien-1-yl]acetamide.

What is the SMILES notation for 2,2-difluoro-N-[[1-hydroxy-2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-[5-(2-methoxyethoxy)cyclohepta-2,4-dien-1-yl]acetamide?

The canonical SMILES for 2,2-difluoro-N-[[1-hydroxy-2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-[5-(2-methoxyethoxy)cyclohepta-2,4-dien-1-yl]acetamide is COCCOC1=CC=CC(C(F)(F)C(=O)NCc2ccc3c(c2)CN(C2CCC(O)NC2=O)C3O)CC1.

What is the InChIKey of 2,2-difluoro-N-[[1-hydroxy-2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-[5-(2-methoxyethoxy)cyclohepta-2,4-dien-1-yl]acetamide?

The InChIKey is XCTXCKOTRNSWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N3O6/c1-36-11-12-37-19-4-2-3-18(6-7-19)26(27,28)25(35)29-14-16-5-8-20-17(13-16)15-31(24(20)34)21-9-10-22(32)30-23(21)33/h2-5,8,13,18,21-22,24,32,34H,6-7,9-12,14-15H2,1H3,(H,29,35)(H,30,33).

What are the key properties of 2,2-difluoro-N-[[1-hydroxy-2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-[5-(2-methoxyethoxy)cyclohepta-2,4-dien-1-yl]acetamide?

2,2-difluoro-N-[[1-hydroxy-2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-[5-(2-methoxyethoxy)cyclohepta-2,4-dien-1-yl]acetamide has a molecular weight of 521.56 g/mol, XLogP of 1.85, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-N-[[1-hydroxy-2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]methyl]-2-[5-(2-methoxyethoxy)cyclohepta-2,4-dien-1-yl]acetamide is sourced from PubChem (CID 162574341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).