N-[[(5S)-3-[3-fluoro-4-[2-(2-phenylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane

C25H31FN4O5 — CID 161140432

About N-[[(5S)-3-[3-fluoro-4-[2-(2-phenylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane

N-[[(5S)-3-[3-fluoro-4-[2-(2-phenylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane (PubChem CID 161140432) has the molecular formula C25H31FN4O5 and a molecular weight of 486.54 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[2-(2-phenylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane.

Molecular Properties

• Compound Name: N-[[(5S)-3-[3-fluoro-4-[2-(2-phenylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane
• PubChem CID: 161140432
• Molecular Formula: C25H31FN4O5
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.23
• IUPAC Name: N-[[(5S)-3-[3-fluoro-4-[2-(2-phenylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane
• SMILES: C.CC(=O)NC[C@H]1CN(c2ccc(N3CCON(C(=O)Cc4ccccc4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C24H27FN4O5.CH4/c1-17(30)26-15-20-16-28(24(32)34-20)19-7-8-22(21(25)14-19)27-9-10-29(33-12-11-27)23(31)13-18-5-3-2-4-6-18;/h2-8,14,20H,9-13,15-16H2,1H3,(H,26,30);1H4/t20-;/m0./s1
• InChIKey: UNJGXERGUSHVEG-BDQAORGHSA-N
• XLogP: 2.75
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[2-(2-phenylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane?

The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[2-(2-phenylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane (CID 161140432) is N-[[(5S)-3-[3-fluoro-4-[2-(2-phenylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane.

What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[2-(2-phenylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane?

The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[2-(2-phenylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane is C.CC(=O)NC[C@H]1CN(c2ccc(N3CCON(C(=O)Cc4ccccc4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[2-(2-phenylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane?

The InChIKey is UNJGXERGUSHVEG-BDQAORGHSA-N. The full InChI is InChI=1S/C24H27FN4O5.CH4/c1-17(30)26-15-20-16-28(24(32)34-20)19-7-8-22(21(25)14-19)27-9-10-29(33-12-11-27)23(31)13-18-5-3-2-4-6-18;/h2-8,14,20H,9-13,15-16H2,1H3,(H,26,30);1H4/t20-;/m0./s1.

What are the key properties of N-[[(5S)-3-[3-fluoro-4-[2-(2-phenylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane?

N-[[(5S)-3-[3-fluoro-4-[2-(2-phenylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane has a molecular weight of 486.54 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[3-fluoro-4-[2-(2-phenylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane is sourced from PubChem (CID 161140432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).