N-[[(5S)-3-[3-fluoro-4-[(Z)-2-fluoro-2-(3-formylphenyl)ethenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C21H18F2N2O4 — CID 10222607

IUPACN-[[(5S)-3-[3-fluoro-4-[(Z)-2-fluoro-2-(3-formylphenyl)ethenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(/C=C(\F)c3cccc(C=O)c3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H18F2N2O4/c1-13(27)24-10-18-11-25(21(28)29-18)17-6-5-16(20(23)9-17)8-19(22)15-4-2-3-14(7-15)12-26/h2-9,12,18H,10-11H2,1H3,(H,24,27)/b19-8-/t18-/m0/s1
InChIKeyXJLCVUPLYNUJNH-XJBHOSEGSA-N
MW400.38 g/mol
LogP3.57
Rot. Bonds6

About N-[[(5S)-3-[3-fluoro-4-[(Z)-2-fluoro-2-(3-formylphenyl)ethenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-[(Z)-2-fluoro-2-(3-formylphenyl)ethenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10222607) has the molecular formula C21H18F2N2O4 and a molecular weight of 400.38 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[(Z)-2-fluoro-2-(3-formylphenyl)ethenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[(Z)-2-fluoro-2-(3-formylphenyl)ethenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID10222607
Molecular FormulaC21H18F2N2O4
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[(Z)-2-fluoro-2-(3-formylphenyl)ethenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(/C=C(\F)c3cccc(C=O)c3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H18F2N2O4/c1-13(27)24-10-18-11-25(21(28)29-18)17-6-5-16(20(23)9-17)8-19(22)15-4-2-3-14(7-15)12-26/h2-9,12,18H,10-11H2,1H3,(H,24,27)/b19-8-/t18-/m0/s1
InChIKeyXJLCVUPLYNUJNH-XJBHOSEGSA-N
XLogP3.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[(Z)-2-fluoro-2-(3-formylphenyl)ethenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[(Z)-2-fluoro-2-(3-formylphenyl)ethenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10222607) is N-[[(5S)-3-[3-fluoro-4-[(Z)-2-fluoro-2-(3-formylphenyl)ethenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[(Z)-2-fluoro-2-(3-formylphenyl)ethenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[(Z)-2-fluoro-2-(3-formylphenyl)ethenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(/C=C(\F)c3cccc(C=O)c3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[(Z)-2-fluoro-2-(3-formylphenyl)ethenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is XJLCVUPLYNUJNH-XJBHOSEGSA-N. The full InChI is InChI=1S/C21H18F2N2O4/c1-13(27)24-10-18-11-25(21(28)29-18)17-6-5-16(20(23)9-17)8-19(22)15-4-2-3-14(7-15)12-26/h2-9,12,18H,10-11H2,1H3,(H,24,27)/b19-8-/t18-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[(Z)-2-fluoro-2-(3-formylphenyl)ethenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[(Z)-2-fluoro-2-(3-formylphenyl)ethenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 400.38 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[(Z)-2-fluoro-2-(3-formylphenyl)ethenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10222607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).