5-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(2H-triazol-4-ylmethyl)-1,2,5-oxadiazepane-2-carboxamide

C21H24F3N7O5 — CID 160685292

About 5-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(2H-triazol-4-ylmethyl)-1,2,5-oxadiazepane-2-carboxamide

5-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(2H-triazol-4-ylmethyl)-1,2,5-oxadiazepane-2-carboxamide (PubChem CID 160685292) has the molecular formula C21H24F3N7O5 and a molecular weight of 511.46 g/mol. Its IUPAC name is 5-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(2H-triazol-4-ylmethyl)-1,2,5-oxadiazepane-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(2H-triazol-4-ylmethyl)-1,2,5-oxadiazepane-2-carboxamide
• PubChem CID: 160685292
• Molecular Formula: C21H24F3N7O5
• Molecular Weight: 511.46 g/mol
• Exact Mass: 511.18
• IUPAC Name: 5-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(2H-triazol-4-ylmethyl)-1,2,5-oxadiazepane-2-carboxamide
• SMILES: O=C(CC[C@H]1CN(c2ccc(N3CCON(C(=O)NCc4cn[nH]n4)CC3)c(F)c2)C(=O)O1)C(F)F
• InChI: InChI=1S/C21H24F3N7O5/c22-16-9-14(30-12-15(36-21(30)34)2-4-18(32)19(23)24)1-3-17(16)29-5-6-31(35-8-7-29)20(33)25-10-13-11-26-28-27-13/h1,3,9,11,15,19H,2,4-8,10,12H2,(H,25,33)(H,26,27,28)/t15-/m0/s1
• InChIKey: RORJLRPHMYWPGC-HNNXBMFYSA-N
• XLogP: 1.85
• TPSA: 132.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.46
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
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-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(2H-triazol-4-ylmethyl)-1,2,5-oxadiazepane-2-carboxamide?

The IUPAC name of 5-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(2H-triazol-4-ylmethyl)-1,2,5-oxadiazepane-2-carboxamide (CID 160685292) is 5-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(2H-triazol-4-ylmethyl)-1,2,5-oxadiazepane-2-carboxamide.

What is the SMILES notation for 5-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(2H-triazol-4-ylmethyl)-1,2,5-oxadiazepane-2-carboxamide?

The canonical SMILES for 5-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(2H-triazol-4-ylmethyl)-1,2,5-oxadiazepane-2-carboxamide is O=C(CC[C@H]1CN(c2ccc(N3CCON(C(=O)NCc4cn[nH]n4)CC3)c(F)c2)C(=O)O1)C(F)F.

What is the InChIKey of 5-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(2H-triazol-4-ylmethyl)-1,2,5-oxadiazepane-2-carboxamide?

The InChIKey is RORJLRPHMYWPGC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24F3N7O5/c22-16-9-14(30-12-15(36-21(30)34)2-4-18(32)19(23)24)1-3-17(16)29-5-6-31(35-8-7-29)20(33)25-10-13-11-26-28-27-13/h1,3,9,11,15,19H,2,4-8,10,12H2,(H,25,33)(H,26,27,28)/t15-/m0/s1.

What are the key properties of 5-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(2H-triazol-4-ylmethyl)-1,2,5-oxadiazepane-2-carboxamide?

5-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(2H-triazol-4-ylmethyl)-1,2,5-oxadiazepane-2-carboxamide has a molecular weight of 511.46 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(2H-triazol-4-ylmethyl)-1,2,5-oxadiazepane-2-carboxamide is sourced from PubChem (CID 160685292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).