(1S,4S)-5-[4-[(2R)-2-(azidomethyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-oxa-5-azabicyclo[2.2.1]heptane

C15H18FN5O2 — CID 139776505

IUPAC(1S,4S)-5-[4-[(2R)-2-(azidomethyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILES[N-]=[N+]=NC[C@H]1OCCN1c1ccc(N2C[C@@H]3C[C@H]2CO3)c(F)c1
InChIInChI=1S/C15H18FN5O2/c16-13-6-10(20-3-4-22-15(20)7-18-19-17)1-2-14(13)21-8-12-5-11(21)9-23-12/h1-2,6,11-12,15H,3-5,7-9H2/t11-,12-,15+/m0/s1
InChIKeyOVTHYYMXYFSUQB-SLEUVZQESA-N
MW319.34 g/mol
LogP2.28
Rot. Bonds4

About (1S,4S)-5-[4-[(2R)-2-(azidomethyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4S)-5-[4-[(2R)-2-(azidomethyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 139776505) has the molecular formula C15H18FN5O2 and a molecular weight of 319.34 g/mol. Its IUPAC name is (1S,4S)-5-[4-[(2R)-2-(azidomethyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-5-[4-[(2R)-2-(azidomethyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID139776505
Molecular FormulaC15H18FN5O2
Molecular Weight319.34 g/mol
Exact Mass319.14
IUPAC Name(1S,4S)-5-[4-[(2R)-2-(azidomethyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILES[N-]=[N+]=NC[C@H]1OCCN1c1ccc(N2C[C@@H]3C[C@H]2CO3)c(F)c1
InChIInChI=1S/C15H18FN5O2/c16-13-6-10(20-3-4-22-15(20)7-18-19-17)1-2-14(13)21-8-12-5-11(21)9-23-12/h1-2,6,11-12,15H,3-5,7-9H2/t11-,12-,15+/m0/s1
InChIKeyOVTHYYMXYFSUQB-SLEUVZQESA-N
XLogP2.28
TPSA73.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.28
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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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[4-[(2R)-2-(azidomethyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-5-[4-[(2R)-2-(azidomethyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 139776505) is (1S,4S)-5-[4-[(2R)-2-(azidomethyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-5-[4-[(2R)-2-(azidomethyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-5-[4-[(2R)-2-(azidomethyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-oxa-5-azabicyclo[2.2.1]heptane is [N-]=[N+]=NC[C@H]1OCCN1c1ccc(N2C[C@@H]3C[C@H]2CO3)c(F)c1.
What is the InChIKey of (1S,4S)-5-[4-[(2R)-2-(azidomethyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is OVTHYYMXYFSUQB-SLEUVZQESA-N. The full InChI is InChI=1S/C15H18FN5O2/c16-13-6-10(20-3-4-22-15(20)7-18-19-17)1-2-14(13)21-8-12-5-11(21)9-23-12/h1-2,6,11-12,15H,3-5,7-9H2/t11-,12-,15+/m0/s1.
What are the key properties of (1S,4S)-5-[4-[(2R)-2-(azidomethyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4S)-5-[4-[(2R)-2-(azidomethyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 319.34 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[4-[(2R)-2-(azidomethyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 139776505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).