ethyl (8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate

C21H19ClFN3O3 — CID 58476472

IUPACethyl (8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate
SMILESCCOC(=O)C1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(Cl)nc3)CCCN21
InChIInChI=1S/C21H19ClFN3O3/c1-2-28-20(27)21(16-6-8-17(23)9-7-16)26-11-3-4-15(19(26)25-29-21)12-14-5-10-18(22)24-13-14/h5-10,12-13H,2-4,11H2,1H3/b15-12+
InChIKeyALLOATXYBRWHQF-NTCAYCPXSA-N
MW415.85 g/mol
LogP4.11
Rot. Bonds4

About ethyl (8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate

ethyl (8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate (PubChem CID 58476472) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is ethyl (8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate
PubChem CID58476472
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Nameethyl (8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate
SMILESCCOC(=O)C1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(Cl)nc3)CCCN21
InChIInChI=1S/C21H19ClFN3O3/c1-2-28-20(27)21(16-6-8-17(23)9-7-16)26-11-3-4-15(19(26)25-29-21)12-14-5-10-18(22)24-13-14/h5-10,12-13H,2-4,11H2,1H3/b15-12+
InChIKeyALLOATXYBRWHQF-NTCAYCPXSA-N
XLogP4.11
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?
The IUPAC name of ethyl (8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate (CID 58476472) is ethyl (8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl (8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl (8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate is CCOC(=O)C1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(Cl)nc3)CCCN21.
What is the InChIKey of ethyl (8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?
The InChIKey is ALLOATXYBRWHQF-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c1-2-28-20(27)21(16-6-8-17(23)9-7-16)26-11-3-4-15(19(26)25-29-21)12-14-5-10-18(22)24-13-14/h5-10,12-13H,2-4,11H2,1H3/b15-12+.
What are the key properties of ethyl (8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?
ethyl (8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate has a molecular weight of 415.85 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate is sourced from PubChem (CID 58476472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).