[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate

C20H26F2N4O6 — CID 143999526

IUPAC[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate
SMILESCCOC(=O)OCC1CN(c2cc(F)c(N3CCN(C(=O)CNC)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H26F2N4O6/c1-3-30-20(29)31-12-14-11-26(19(28)32-14)13-8-15(21)18(16(22)9-13)25-6-4-24(5-7-25)17(27)10-23-2/h8-9,14,23H,3-7,10-12H2,1-2H3
InChIKeyAOANRIQWFQRLGL-UHFFFAOYSA-N
MW456.45 g/mol
LogP1.33
Rot. Bonds7

About [3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate

[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate (PubChem CID 143999526) has the molecular formula C20H26F2N4O6 and a molecular weight of 456.45 g/mol. Its IUPAC name is [3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate.

Molecular Properties

Compound Name[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate
PubChem CID143999526
Molecular FormulaC20H26F2N4O6
Molecular Weight456.45 g/mol
Exact Mass456.18
IUPAC Name[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate
SMILESCCOC(=O)OCC1CN(c2cc(F)c(N3CCN(C(=O)CNC)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H26F2N4O6/c1-3-30-20(29)31-12-14-11-26(19(28)32-14)13-8-15(21)18(16(22)9-13)25-6-4-24(5-7-25)17(27)10-23-2/h8-9,14,23H,3-7,10-12H2,1-2H3
InChIKeyAOANRIQWFQRLGL-UHFFFAOYSA-N
XLogP1.33
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143999408
3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
CID 143999318
ethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1,3-thiazole-4-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 58459524
[3-[3,5-difluoro-4-[4-[1-hydroxy-2-(pyridine-3-carbonylamino)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate
CID 91415993
(5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
CID 59953051
[3-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate
CID 166925763
methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-[(2-hydroxyacetyl)amino]acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 58459616
[3-[3,5-difluoro-4-[4-[3-oxo-4-(pyridine-3-carbonylamino)butan-2-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate
CID 91527249
ethyl N-[[3-[3,5-difluoro-4-[4-[2-(1,2-oxazole-5-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 77428526
N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;pyridine-3-carbaldehyde
CID 143999412
methyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 91614211
methyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143999626

Frequently Asked Questions

What is the IUPAC name of [3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate?
The IUPAC name of [3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate (CID 143999526) is [3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate.
What is the SMILES notation for [3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate?
The canonical SMILES for [3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate is CCOC(=O)OCC1CN(c2cc(F)c(N3CCN(C(=O)CNC)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of [3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate?
The InChIKey is AOANRIQWFQRLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O6/c1-3-30-20(29)31-12-14-11-26(19(28)32-14)13-8-15(21)18(16(22)9-13)25-6-4-24(5-7-25)17(27)10-23-2/h8-9,14,23H,3-7,10-12H2,1-2H3.
What are the key properties of [3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate?
[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate has a molecular weight of 456.45 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate is sourced from PubChem (CID 143999526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).