N-[[(5S)-3-[4-[4-[[acetyl(cyanomethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C23H23FN4O4 — CID 11166516

IUPACN-[[(5S)-3-[4-[4-[[acetyl(cyanomethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN(CC#N)C(C)=O)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H23FN4O4/c1-15(29)26-12-20-14-28(23(31)32-20)19-7-8-21(22(24)11-19)18-5-3-17(4-6-18)13-27(10-9-25)16(2)30/h3-8,11,20H,10,12-14H2,1-2H3,(H,26,29)/t20-/m0/s1
InChIKeyVFEJDCOHLLEFNR-FQEVSTJZSA-N
MW438.46 g/mol
LogP2.83
Rot. Bonds7

About N-[[(5S)-3-[4-[4-[[acetyl(cyanomethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-[[acetyl(cyanomethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 11166516) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-[[acetyl(cyanomethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[4-[[acetyl(cyanomethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID11166516
Molecular FormulaC23H23FN4O4
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC NameN-[[(5S)-3-[4-[4-[[acetyl(cyanomethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN(CC#N)C(C)=O)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H23FN4O4/c1-15(29)26-12-20-14-28(23(31)32-20)19-7-8-21(22(24)11-19)18-5-3-17(4-6-18)13-27(10-9-25)16(2)30/h3-8,11,20H,10,12-14H2,1-2H3,(H,26,29)/t20-/m0/s1
InChIKeyVFEJDCOHLLEFNR-FQEVSTJZSA-N
XLogP2.83
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[(5S)-3-[4-[4-[[acetyl(cyanomethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-[[acetyl(cyanomethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[4-[[acetyl(cyanomethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 11166516) is N-[[(5S)-3-[4-[4-[[acetyl(cyanomethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[4-[[acetyl(cyanomethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[4-[[acetyl(cyanomethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN(CC#N)C(C)=O)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[4-[[acetyl(cyanomethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is VFEJDCOHLLEFNR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23FN4O4/c1-15(29)26-12-20-14-28(23(31)32-20)19-7-8-21(22(24)11-19)18-5-3-17(4-6-18)13-27(10-9-25)16(2)30/h3-8,11,20H,10,12-14H2,1-2H3,(H,26,29)/t20-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[4-[[acetyl(cyanomethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[4-[[acetyl(cyanomethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 438.46 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[4-[[acetyl(cyanomethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 11166516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).