3-fluoro-1-[3-(prop-2-enoxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one

C13H17FN2O3 — CID 131690122

IUPAC3-fluoro-1-[3-(prop-2-enoxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
SMILESC=CCOCc1noc2c1CN(C(=O)CCF)CC2
InChIInChI=1S/C13H17FN2O3/c1-2-7-18-9-11-10-8-16(13(17)3-5-14)6-4-12(10)19-15-11/h2H,1,3-9H2
InChIKeyNJORTSBZGPFCMZ-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.62
Rot. Bonds6

About 3-fluoro-1-[3-(prop-2-enoxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one

3-fluoro-1-[3-(prop-2-enoxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one (PubChem CID 131690122) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-fluoro-1-[3-(prop-2-enoxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-fluoro-1-[3-(prop-2-enoxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
PubChem CID131690122
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name3-fluoro-1-[3-(prop-2-enoxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
SMILESC=CCOCc1noc2c1CN(C(=O)CCF)CC2
InChIInChI=1S/C13H17FN2O3/c1-2-7-18-9-11-10-8-16(13(17)3-5-14)6-4-12(10)19-15-11/h2H,1,3-9H2
InChIKeyNJORTSBZGPFCMZ-UHFFFAOYSA-N
XLogP1.62
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[3-(prop-2-enoxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 3-fluoro-1-[3-(prop-2-enoxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one (CID 131690122) is 3-fluoro-1-[3-(prop-2-enoxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 3-fluoro-1-[3-(prop-2-enoxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 3-fluoro-1-[3-(prop-2-enoxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one is C=CCOCc1noc2c1CN(C(=O)CCF)CC2.
What is the InChIKey of 3-fluoro-1-[3-(prop-2-enoxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one?
The InChIKey is NJORTSBZGPFCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-2-7-18-9-11-10-8-16(13(17)3-5-14)6-4-12(10)19-15-11/h2H,1,3-9H2.
What are the key properties of 3-fluoro-1-[3-(prop-2-enoxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one?
3-fluoro-1-[3-(prop-2-enoxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one has a molecular weight of 268.29 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[3-(prop-2-enoxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 131690122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).