N-[[3-[3-fluoro-4-[[7-oxo-4-(2-phenylethynyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C27H22FN3O4 — CID 163562195

About N-[[3-[3-fluoro-4-[[7-oxo-4-(2-phenylethynyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[3-[3-fluoro-4-[[7-oxo-4-(2-phenylethynyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 163562195) has the molecular formula C27H22FN3O4 and a molecular weight of 471.49 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-[[7-oxo-4-(2-phenylethynyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[3-fluoro-4-[[7-oxo-4-(2-phenylethynyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 163562195
• Molecular Formula: C27H22FN3O4
• Molecular Weight: 471.49 g/mol
• Exact Mass: 471.16
• IUPAC Name: N-[[3-[3-fluoro-4-[[7-oxo-4-(2-phenylethynyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CN(c2ccc(Nc3ccc(C#Cc4ccccc4)ccc3=O)c(F)c2)C(=O)O1
• InChI: InChI=1S/C27H22FN3O4/c1-18(32)29-16-22-17-31(27(34)35-22)21-11-13-24(23(28)15-21)30-25-12-9-20(10-14-26(25)33)8-7-19-5-3-2-4-6-19/h2-6,9-15,22H,16-17H2,1H3,(H,29,32)(H,30,33)
• InChIKey: FSDYPKGQKNKVHV-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.49
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-[[7-oxo-4-(2-phenylethynyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[3-[3-fluoro-4-[[7-oxo-4-(2-phenylethynyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 163562195) is N-[[3-[3-fluoro-4-[[7-oxo-4-(2-phenylethynyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[3-[3-fluoro-4-[[7-oxo-4-(2-phenylethynyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[3-[3-fluoro-4-[[7-oxo-4-(2-phenylethynyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NCC1CN(c2ccc(Nc3ccc(C#Cc4ccccc4)ccc3=O)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[3-[3-fluoro-4-[[7-oxo-4-(2-phenylethynyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is FSDYPKGQKNKVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O4/c1-18(32)29-16-22-17-31(27(34)35-22)21-11-13-24(23(28)15-21)30-25-12-9-20(10-14-26(25)33)8-7-19-5-3-2-4-6-19/h2-6,9-15,22H,16-17H2,1H3,(H,29,32)(H,30,33).

What are the key properties of N-[[3-[3-fluoro-4-[[7-oxo-4-(2-phenylethynyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[3-[3-fluoro-4-[[7-oxo-4-(2-phenylethynyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 471.49 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-fluoro-4-[[7-oxo-4-(2-phenylethynyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 163562195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).