methyl N-[[(5S)-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

C22H24F2N6O7 — CID 46213159

IUPACmethyl N-[[(5S)-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
SMILESCOC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4ccno4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H24F2N6O7/c1-35-21(33)26-10-14-12-30(22(34)36-14)13-8-15(23)19(16(24)9-13)29-6-4-28(5-7-29)18(31)11-25-20(32)17-2-3-27-37-17/h2-3,8-9,14H,4-7,10-12H2,1H3,(H,25,32)(H,26,33)/t14-/m0/s1
InChIKeyHURFQSDXSMTKBL-AWEZNQCLSA-N
MW522.47 g/mol
LogP0.71
Rot. Bonds7

About methyl N-[[(5S)-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

methyl N-[[(5S)-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 (PubChem CID 46213159) has the molecular formula C22H24F2N6O7 and a molecular weight of 522.47 g/mol. Its IUPAC name is methyl N-[[(5S)-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.

Molecular Properties

Compound Namemethyl N-[[(5S)-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
PubChem CID46213159
Molecular FormulaC22H24F2N6O7
Molecular Weight522.47 g/mol
Exact Mass522.17
IUPAC Namemethyl N-[[(5S)-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
SMILESCOC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4ccno4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H24F2N6O7/c1-35-21(33)26-10-14-12-30(22(34)36-14)13-8-15(23)19(16(24)9-13)29-6-4-28(5-7-29)18(31)11-25-20(32)17-2-3-27-37-17/h2-3,8-9,14H,4-7,10-12H2,1H3,(H,25,32)(H,26,33)/t14-/m0/s1
InChIKeyHURFQSDXSMTKBL-AWEZNQCLSA-N
XLogP0.71
TPSA146.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.47
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[[(5S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[(5S)-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?
The IUPAC name of methyl N-[[(5S)-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 46213159) is methyl N-[[(5S)-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.
What is the SMILES notation for methyl N-[[(5S)-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?
The canonical SMILES for methyl N-[[(5S)-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 is COC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4ccno4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of methyl N-[[(5S)-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?
The InChIKey is HURFQSDXSMTKBL-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24F2N6O7/c1-35-21(33)26-10-14-12-30(22(34)36-14)13-8-15(23)19(16(24)9-13)29-6-4-28(5-7-29)18(31)11-25-20(32)17-2-3-27-37-17/h2-3,8-9,14H,4-7,10-12H2,1H3,(H,25,32)(H,26,33)/t14-/m0/s1.
What are the key properties of methyl N-[[(5S)-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?
methyl N-[[(5S)-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 has a molecular weight of 522.47 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(5S)-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 is sourced from PubChem (CID 46213159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).