5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-methyl-1,2,5-oxadiazepane-2-carboxamide

C18H21F2N7O4 — CID 59531433

About 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-methyl-1,2,5-oxadiazepane-2-carboxamide

5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-methyl-1,2,5-oxadiazepane-2-carboxamide (PubChem CID 59531433) has the molecular formula C18H21F2N7O4 and a molecular weight of 437.41 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-methyl-1,2,5-oxadiazepane-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-methyl-1,2,5-oxadiazepane-2-carboxamide
• PubChem CID: 59531433
• Molecular Formula: C18H21F2N7O4
• Molecular Weight: 437.41 g/mol
• Exact Mass: 437.16
• IUPAC Name: 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-methyl-1,2,5-oxadiazepane-2-carboxamide
• SMILES: CNC(=O)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCO1
• InChI: InChI=1S/C18H21F2N7O4/c1-21-17(28)27-5-4-24(6-7-30-27)16-14(19)8-12(9-15(16)20)26-11-13(31-18(26)29)10-25-3-2-22-23-25/h2-3,8-9,13H,4-7,10-11H2,1H3,(H,21,28)/t13-/m0/s1
• InChIKey: HRKPCHJCXHFRFP-ZDUSSCGKSA-N
• XLogP: 0.97
• TPSA: 105.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.41
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-methyl-1,2,5-oxadiazepane-2-carboxamide?

The IUPAC name of 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-methyl-1,2,5-oxadiazepane-2-carboxamide (CID 59531433) is 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-methyl-1,2,5-oxadiazepane-2-carboxamide.

What is the SMILES notation for 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-methyl-1,2,5-oxadiazepane-2-carboxamide?

The canonical SMILES for 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-methyl-1,2,5-oxadiazepane-2-carboxamide is CNC(=O)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCO1.

What is the InChIKey of 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-methyl-1,2,5-oxadiazepane-2-carboxamide?

The InChIKey is HRKPCHJCXHFRFP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21F2N7O4/c1-21-17(28)27-5-4-24(6-7-30-27)16-14(19)8-12(9-15(16)20)26-11-13(31-18(26)29)10-25-3-2-22-23-25/h2-3,8-9,13H,4-7,10-11H2,1H3,(H,21,28)/t13-/m0/s1.

What are the key properties of 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-methyl-1,2,5-oxadiazepane-2-carboxamide?

5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-methyl-1,2,5-oxadiazepane-2-carboxamide has a molecular weight of 437.41 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-methyl-1,2,5-oxadiazepane-2-carboxamide is sourced from PubChem (CID 59531433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).