5-(azidomethyl)-3-[3-fluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-1,3-oxazolidin-2-one

C15H16FN5O3 — CID 139776509

IUPAC5-(azidomethyl)-3-[3-fluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=NCC1CN(c2ccc(N3C[C@@H]4C[C@H]3CO4)c(F)c2)C(=O)O1
InChIInChI=1S/C15H16FN5O3/c16-13-4-9(21-7-12(5-18-19-17)24-15(21)22)1-2-14(13)20-6-11-3-10(20)8-23-11/h1-2,4,10-12H,3,5-8H2/t10-,11-,12?/m0/s1
InChIKeyHBMLPKIZOALMSS-NDQFZYFBSA-N
MW333.32 g/mol
LogP2.44
Rot. Bonds4

About 5-(azidomethyl)-3-[3-fluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-1,3-oxazolidin-2-one

5-(azidomethyl)-3-[3-fluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 139776509) has the molecular formula C15H16FN5O3 and a molecular weight of 333.32 g/mol. Its IUPAC name is 5-(azidomethyl)-3-[3-fluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(azidomethyl)-3-[3-fluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-1,3-oxazolidin-2-one
PubChem CID139776509
Molecular FormulaC15H16FN5O3
Molecular Weight333.32 g/mol
Exact Mass333.12
IUPAC Name5-(azidomethyl)-3-[3-fluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=NCC1CN(c2ccc(N3C[C@@H]4C[C@H]3CO4)c(F)c2)C(=O)O1
InChIInChI=1S/C15H16FN5O3/c16-13-4-9(21-7-12(5-18-19-17)24-15(21)22)1-2-14(13)20-6-11-3-10(20)8-23-11/h1-2,4,10-12H,3,5-8H2/t10-,11-,12?/m0/s1
InChIKeyHBMLPKIZOALMSS-NDQFZYFBSA-N
XLogP2.44
TPSA90.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
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

(1S,4S)-5-[4-[(2R)-2-(azidomethyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 139776505
(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
(5R)-5-(azidomethyl)-3-[3-fluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 58697735
(5R)-5-(azidomethyl)-3-[3-fluoro-4-(2-oxo-3-phenylimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 58619742
(5R)-5-(azidomethyl)-3-(3-fluoro-4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
CID 59905900
(5R)-5-(azidomethyl)-3-[4-[4-(chloromethyl)imidazol-1-yl]-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 59591365
(2,3,4,5,6-pentafluorophenyl) 4-[(5S)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoate
CID 22966216
5-(azidomethyl)-3-(4-methylphenyl)-1,3-oxazolidin-2-one
CID 58239154
(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-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 139799634
5-(azidomethyl)-3-phenyl-1,3-oxazolidin-2-one
CID 14011262

Frequently Asked Questions

What is the IUPAC name of 5-(azidomethyl)-3-[3-fluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-(azidomethyl)-3-[3-fluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-1,3-oxazolidin-2-one (CID 139776509) is 5-(azidomethyl)-3-[3-fluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(azidomethyl)-3-[3-fluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(azidomethyl)-3-[3-fluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-1,3-oxazolidin-2-one is [N-]=[N+]=NCC1CN(c2ccc(N3C[C@@H]4C[C@H]3CO4)c(F)c2)C(=O)O1.
What is the InChIKey of 5-(azidomethyl)-3-[3-fluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is HBMLPKIZOALMSS-NDQFZYFBSA-N. The full InChI is InChI=1S/C15H16FN5O3/c16-13-4-9(21-7-12(5-18-19-17)24-15(21)22)1-2-14(13)20-6-11-3-10(20)8-23-11/h1-2,4,10-12H,3,5-8H2/t10-,11-,12?/m0/s1.
What are the key properties of 5-(azidomethyl)-3-[3-fluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-1,3-oxazolidin-2-one?
5-(azidomethyl)-3-[3-fluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 333.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)-3-[3-fluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139776509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).