[5-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate

C17H16FN3O4 — CID 90286757

IUPAC[5-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate
SMILESNC(=O)OCC1=NOC(COc2ccccc2-c2cccnc2F)C1
InChIInChI=1S/C17H16FN3O4/c18-16-14(5-3-7-20-16)13-4-1-2-6-15(13)23-10-12-8-11(21-25-12)9-24-17(19)22/h1-7,12H,8-10H2,(H2,19,22)
InChIKeyUXGPSXJTYOAKBQ-UHFFFAOYSA-N
MW345.33 g/mol
LogP2.51
Rot. Bonds6

About [5-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate

[5-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate (PubChem CID 90286757) has the molecular formula C17H16FN3O4 and a molecular weight of 345.33 g/mol. Its IUPAC name is [5-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate.

Molecular Properties

Compound Name[5-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate
PubChem CID90286757
Molecular FormulaC17H16FN3O4
Molecular Weight345.33 g/mol
Exact Mass345.11
IUPAC Name[5-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate
SMILESNC(=O)OCC1=NOC(COc2ccccc2-c2cccnc2F)C1
InChIInChI=1S/C17H16FN3O4/c18-16-14(5-3-7-20-16)13-4-1-2-6-15(13)23-10-12-8-11(21-25-12)9-24-17(19)22/h1-7,12H,8-10H2,(H2,19,22)
InChIKeyUXGPSXJTYOAKBQ-UHFFFAOYSA-N
XLogP2.51
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate?
The IUPAC name of [5-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate (CID 90286757) is [5-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate.
What is the SMILES notation for [5-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate?
The canonical SMILES for [5-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate is NC(=O)OCC1=NOC(COc2ccccc2-c2cccnc2F)C1.
What is the InChIKey of [5-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate?
The InChIKey is UXGPSXJTYOAKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4/c18-16-14(5-3-7-20-16)13-4-1-2-6-15(13)23-10-12-8-11(21-25-12)9-24-17(19)22/h1-7,12H,8-10H2,(H2,19,22).
What are the key properties of [5-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate?
[5-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate has a molecular weight of 345.33 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate is sourced from PubChem (CID 90286757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).