N-[[(5S)-3-[4-[4-(azidomethyl)-2-methoxyphenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C20H20FN5O4 — CID 173482012

IUPACN-[[(5S)-3-[4-[4-(azidomethyl)-2-methoxyphenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCOc1cc(CN=[N+]=[N-])ccc1-c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F
InChIInChI=1S/C20H20FN5O4/c1-12(27)23-10-15-11-26(20(28)30-15)14-4-6-16(18(21)8-14)17-5-3-13(9-24-25-22)7-19(17)29-2/h3-8,15H,9-11H2,1-2H3,(H,23,27)/t15-/m0/s1
InChIKeyFGIICCIHYXLZFY-HNNXBMFYSA-N
MW413.41 g/mol
LogP3.77
Rot. Bonds7

About N-[[(5S)-3-[4-[4-(azidomethyl)-2-methoxyphenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-(azidomethyl)-2-methoxyphenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 173482012) has the molecular formula C20H20FN5O4 and a molecular weight of 413.41 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-(azidomethyl)-2-methoxyphenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[4-(azidomethyl)-2-methoxyphenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID173482012
Molecular FormulaC20H20FN5O4
Molecular Weight413.41 g/mol
Exact Mass413.15
IUPAC NameN-[[(5S)-3-[4-[4-(azidomethyl)-2-methoxyphenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCOc1cc(CN=[N+]=[N-])ccc1-c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F
InChIInChI=1S/C20H20FN5O4/c1-12(27)23-10-15-11-26(20(28)30-15)14-4-6-16(18(21)8-14)17-5-3-13(9-24-25-22)7-19(17)29-2/h3-8,15H,9-11H2,1-2H3,(H,23,27)/t15-/m0/s1
InChIKeyFGIICCIHYXLZFY-HNNXBMFYSA-N
XLogP3.77
TPSA116.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[2-methoxy-4-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23403835
N-[[(5R)-3-[4-[4-[(5S)-5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10345940
N-[[(5R)-3-[3-fluoro-4-[2-fluoro-4-[(5R)-5-(methanesulfonamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10392453
3-[[(5S)-3-[4-[4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylamino]-3-oxopropanoic acid
CID 10370215
(5S)-3-[4-[4-(azidomethyl)phenyl]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
CID 58045372
N-[[(5R)-3-[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10348392
4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoic acid
CID 129386385
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901
N-[[3-[4-[4-[4-(azidomethyl)-4-hydroxypiperidin-1-yl]-3-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 73229835
N-[[3-[3-fluoro-4-(4-isocyanophenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404253
N-[[(5S)-3-(4-iodo-3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57270308
[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide
CID 143007056

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-(azidomethyl)-2-methoxyphenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[4-(azidomethyl)-2-methoxyphenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 173482012) is N-[[(5S)-3-[4-[4-(azidomethyl)-2-methoxyphenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[4-(azidomethyl)-2-methoxyphenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[4-(azidomethyl)-2-methoxyphenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is COc1cc(CN=[N+]=[N-])ccc1-c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F.
What is the InChIKey of N-[[(5S)-3-[4-[4-(azidomethyl)-2-methoxyphenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is FGIICCIHYXLZFY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20FN5O4/c1-12(27)23-10-15-11-26(20(28)30-15)14-4-6-16(18(21)8-14)17-5-3-13(9-24-25-22)7-19(17)29-2/h3-8,15H,9-11H2,1-2H3,(H,23,27)/t15-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[4-(azidomethyl)-2-methoxyphenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[4-(azidomethyl)-2-methoxyphenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 413.41 g/mol, XLogP of 3.77, 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-(azidomethyl)-2-methoxyphenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 173482012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).