2,2-difluoro-N-[[3-[3-fluoro-4-[1-[2-(1,2-oxazol-4-ylmethylamino)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C22H26F3N7O5 — CID 76699084

About 2,2-difluoro-N-[[3-[3-fluoro-4-[1-[2-(1,2-oxazol-4-ylmethylamino)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

2,2-difluoro-N-[[3-[3-fluoro-4-[1-[2-(1,2-oxazol-4-ylmethylamino)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 76699084) has the molecular formula C22H26F3N7O5 and a molecular weight of 525.49 g/mol. Its IUPAC name is 2,2-difluoro-N-[[3-[3-fluoro-4-[1-[2-(1,2-oxazol-4-ylmethylamino)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2-difluoro-N-[[3-[3-fluoro-4-[1-[2-(1,2-oxazol-4-ylmethylamino)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 76699084
• Molecular Formula: C22H26F3N7O5
• Molecular Weight: 525.49 g/mol
• Exact Mass: 525.19
• IUPAC Name: 2,2-difluoro-N-[[3-[3-fluoro-4-[1-[2-(1,2-oxazol-4-ylmethylamino)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: O=C(NCC1CN(c2ccc(N3CCNN(C(=O)CNCc4cnoc4)CC3)c(F)c2)C(=O)O1)C(F)F
• InChI: InChI=1S/C22H26F3N7O5/c23-17-7-15(31-12-16(37-22(31)35)10-27-21(34)20(24)25)1-2-18(17)30-4-3-28-32(6-5-30)19(33)11-26-8-14-9-29-36-13-14/h1-2,7,9,13,16,20,26,28H,3-6,8,10-12H2,(H,27,34)
• InChIKey: MHZNDVZPGVQXHR-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 132.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.49
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[1-[2-(1,2-oxazol-4-ylmethylamino)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of 2,2-difluoro-N-[[3-[3-fluoro-4-[1-[2-(1,2-oxazol-4-ylmethylamino)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 76699084) is 2,2-difluoro-N-[[3-[3-fluoro-4-[1-[2-(1,2-oxazol-4-ylmethylamino)acetyl]-1,2,5-triazepan-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-[1-[2-(1,2-oxazol-4-ylmethylamino)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for 2,2-difluoro-N-[[3-[3-fluoro-4-[1-[2-(1,2-oxazol-4-ylmethylamino)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is O=C(NCC1CN(c2ccc(N3CCNN(C(=O)CNCc4cnoc4)CC3)c(F)c2)C(=O)O1)C(F)F.

What is the InChIKey of 2,2-difluoro-N-[[3-[3-fluoro-4-[1-[2-(1,2-oxazol-4-ylmethylamino)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is MHZNDVZPGVQXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O5/c23-17-7-15(31-12-16(37-22(31)35)10-27-21(34)20(24)25)1-2-18(17)30-4-3-28-32(6-5-30)19(33)11-26-8-14-9-29-36-13-14/h1-2,7,9,13,16,20,26,28H,3-6,8,10-12H2,(H,27,34).

What are the key properties of 2,2-difluoro-N-[[3-[3-fluoro-4-[1-[2-(1,2-oxazol-4-ylmethylamino)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

2,2-difluoro-N-[[3-[3-fluoro-4-[1-[2-(1,2-oxazol-4-ylmethylamino)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 525.49 g/mol, XLogP of 0.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-N-[[3-[3-fluoro-4-[1-[2-(1,2-oxazol-4-ylmethylamino)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 76699084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).