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

C19H22F3N9O4 — CID 76699422

About 2,2-difluoro-N-[[3-[3-fluoro-4-[1-[2-(tetrazol-2-yl)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-(tetrazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 76699422) has the molecular formula C19H22F3N9O4 and a molecular weight of 497.44 g/mol. Its IUPAC name is 2,2-difluoro-N-[[3-[3-fluoro-4-[1-[2-(tetrazol-2-yl)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-(tetrazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 76699422
• Molecular Formula: C19H22F3N9O4
• Molecular Weight: 497.44 g/mol
• Exact Mass: 497.17
• IUPAC Name: 2,2-difluoro-N-[[3-[3-fluoro-4-[1-[2-(tetrazol-2-yl)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)Cn4ncnn4)CC3)c(F)c2)C(=O)O1)C(F)F
• InChI: InChI=1S/C19H22F3N9O4/c20-14-7-12(29-9-13(35-19(29)34)8-23-18(33)17(21)22)1-2-15(14)28-4-3-25-30(6-5-28)16(32)10-31-26-11-24-27-31/h1-2,7,11,13,17,25H,3-6,8-10H2,(H,23,33)
• InChIKey: KGDSYEUAJOWUMY-UHFFFAOYSA-N
• XLogP: -0.63
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.44
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(tetrazol-2-yl)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-(tetrazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 76699422) is 2,2-difluoro-N-[[3-[3-fluoro-4-[1-[2-(tetrazol-2-yl)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-(tetrazol-2-yl)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-(tetrazol-2-yl)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)Cn4ncnn4)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-(tetrazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is KGDSYEUAJOWUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N9O4/c20-14-7-12(29-9-13(35-19(29)34)8-23-18(33)17(21)22)1-2-15(14)28-4-3-25-30(6-5-28)16(32)10-31-26-11-24-27-31/h1-2,7,11,13,17,25H,3-6,8-10H2,(H,23,33).

What are the key properties of 2,2-difluoro-N-[[3-[3-fluoro-4-[1-[2-(tetrazol-2-yl)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-(tetrazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 497.44 g/mol, XLogP of -0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-N-[[3-[3-fluoro-4-[1-[2-(tetrazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 76699422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).