N-[[3-[4-[4-(6,7-difluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C23H22F3N5O4 — CID 57235486

About N-[[3-[4-[4-(6,7-difluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[3-[4-[4-(6,7-difluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 57235486) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is N-[[3-[4-[4-(6,7-difluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[4-[4-(6,7-difluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 57235486
• Molecular Formula: C23H22F3N5O4
• Molecular Weight: 489.45 g/mol
• Exact Mass: 489.16
• IUPAC Name: N-[[3-[4-[4-(6,7-difluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CN(c2ccc(N3CCN(c4nc5ccc(F)c(F)c5o4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C23H22F3N5O4/c1-13(32)27-11-15-12-31(23(33)34-15)14-2-5-19(17(25)10-14)29-6-8-30(9-7-29)22-28-18-4-3-16(24)20(26)21(18)35-22/h2-5,10,15H,6-9,11-12H2,1H3,(H,27,32)
• InChIKey: SSBINBKROWNWOR-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 91.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.45
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[3-[4-[4-(6,7-difluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[3-[4-[4-(6,7-difluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 57235486) is N-[[3-[4-[4-(6,7-difluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[3-[4-[4-(6,7-difluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[3-[4-[4-(6,7-difluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NCC1CN(c2ccc(N3CCN(c4nc5ccc(F)c(F)c5o4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[3-[4-[4-(6,7-difluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is SSBINBKROWNWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c1-13(32)27-11-15-12-31(23(33)34-15)14-2-5-19(17(25)10-14)29-6-8-30(9-7-29)22-28-18-4-3-16(24)20(26)21(18)35-22/h2-5,10,15H,6-9,11-12H2,1H3,(H,27,32).

What are the key properties of N-[[3-[4-[4-(6,7-difluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[3-[4-[4-(6,7-difluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 489.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[4-(6,7-difluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 57235486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).