2,2-difluoro-N-[[3-[3-fluoro-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C23H24F3N5O5 — CID 76699091

About 2,2-difluoro-N-[[3-[3-fluoro-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

2,2-difluoro-N-[[3-[3-fluoro-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 76699091) has the molecular formula C23H24F3N5O5 and a molecular weight of 507.47 g/mol. Its IUPAC name is 2,2-difluoro-N-[[3-[3-fluoro-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2-difluoro-N-[[3-[3-fluoro-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 76699091
• Molecular Formula: C23H24F3N5O5
• Molecular Weight: 507.47 g/mol
• Exact Mass: 507.17
• IUPAC Name: 2,2-difluoro-N-[[3-[3-fluoro-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: O=C(NCC1CN(c2ccc(N3CCON(C(=O)Cc4ccncc4)CC3)c(F)c2)C(=O)O1)C(F)F
• InChI: InChI=1S/C23H24F3N5O5/c24-18-12-16(30-14-17(36-23(30)34)13-28-22(33)21(25)26)1-2-19(18)29-7-8-31(35-10-9-29)20(32)11-15-3-5-27-6-4-15/h1-6,12,17,21H,7-11,13-14H2,(H,28,33)
• InChIKey: DNJVCFQSYBEONS-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.47
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[[3-[3-fluoro-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of 2,2-difluoro-N-[[3-[3-fluoro-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 76699091) is 2,2-difluoro-N-[[3-[3-fluoro-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for 2,2-difluoro-N-[[3-[3-fluoro-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for 2,2-difluoro-N-[[3-[3-fluoro-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is O=C(NCC1CN(c2ccc(N3CCON(C(=O)Cc4ccncc4)CC3)c(F)c2)C(=O)O1)C(F)F.

What is the InChIKey of 2,2-difluoro-N-[[3-[3-fluoro-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is DNJVCFQSYBEONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O5/c24-18-12-16(30-14-17(36-23(30)34)13-28-22(33)21(25)26)1-2-19(18)29-7-8-31(35-10-9-29)20(32)11-15-3-5-27-6-4-15/h1-6,12,17,21H,7-11,13-14H2,(H,28,33).

What are the key properties of 2,2-difluoro-N-[[3-[3-fluoro-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

2,2-difluoro-N-[[3-[3-fluoro-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 507.47 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-N-[[3-[3-fluoro-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 76699091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).