5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]-1,3-oxazolidin-2-one

C16H13FN8O3 — CID 90854865

IUPAC5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=NCC1CN(c2ccc(-c3nc(Cn4cncn4)co3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H13FN8O3/c17-14-3-11(25-6-12(4-20-23-18)28-16(25)26)1-2-13(14)15-22-10(7-27-15)5-24-9-19-8-21-24/h1-3,7-9,12H,4-6H2
InChIKeyQHQADLINMFGKPV-UHFFFAOYSA-N
MW384.33 g/mol
LogP2.76
Rot. Bonds6

About 5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]-1,3-oxazolidin-2-one

5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 90854865) has the molecular formula C16H13FN8O3 and a molecular weight of 384.33 g/mol. Its IUPAC name is 5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]-1,3-oxazolidin-2-one
PubChem CID90854865
Molecular FormulaC16H13FN8O3
Molecular Weight384.33 g/mol
Exact Mass384.11
IUPAC Name5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=NCC1CN(c2ccc(-c3nc(Cn4cncn4)co3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H13FN8O3/c17-14-3-11(25-6-12(4-20-23-18)28-16(25)26)1-2-13(14)15-22-10(7-27-15)5-24-9-19-8-21-24/h1-3,7-9,12H,4-6H2
InChIKeyQHQADLINMFGKPV-UHFFFAOYSA-N
XLogP2.76
TPSA135.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(5R)-5-(azidomethyl)-3-[4-[4-(chloromethyl)-1,3-oxazol-2-yl]-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 59591361
(5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)imidazol-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 25121946
5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 91536880
N-[[(5S)-3-[3-fluoro-4-[4-(pyrazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 25120883
(5R)-5-(azidomethyl)-3-[3-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]-1,3-oxazolidin-2-one
CID 58681137
(5R)-5-(azidomethyl)-3-(3-fluoro-4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
CID 59905900
N-[[(5S)-3-[3-fluoro-4-[6-(1,2,4-triazol-1-ylmethyl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11304419
(5R)-5-(azidomethyl)-3-[4-[4-(chloromethyl)imidazol-1-yl]-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 59591365
(5R)-5-(azidomethyl)-3-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 71548966
(5S)-5-(azidomethyl)-3-(3-fluoro-4-indol-1-ylphenyl)-1,3-oxazolidin-2-one
CID 21309535
5-(azidomethyl)-3-[3-fluoro-4-[4-(imidazol-1-ylmethyl)imidazol-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 86648044
(5R)-5-(azidomethyl)-3-[3-fluoro-4-(2-oxo-3-phenylimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 58619742

Frequently Asked Questions

What is the IUPAC name of 5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]-1,3-oxazolidin-2-one (CID 90854865) is 5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]-1,3-oxazolidin-2-one is [N-]=[N+]=NCC1CN(c2ccc(-c3nc(Cn4cncn4)co3)c(F)c2)C(=O)O1.
What is the InChIKey of 5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is QHQADLINMFGKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN8O3/c17-14-3-11(25-6-12(4-20-23-18)28-16(25)26)1-2-13(14)15-22-10(7-27-15)5-24-9-19-8-21-24/h1-3,7-9,12H,4-6H2.
What are the key properties of 5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]-1,3-oxazolidin-2-one?
5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 384.33 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90854865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).