[(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol

C19H17ClFN3O2 — CID 46199572

IUPAC[(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
SMILESOCC1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(Cl)nc3)CCCN21
InChIInChI=1S/C19H17ClFN3O2/c20-17-8-3-13(11-22-17)10-14-2-1-9-24-18(14)23-26-19(24,12-25)15-4-6-16(21)7-5-15/h3-8,10-11,25H,1-2,9,12H2/b14-10+
InChIKeyMLBIYDVIJFQQKI-GXDHUFHOSA-N
MW373.82 g/mol
LogP3.54
Rot. Bonds3

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

[(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol (PubChem CID 46199572) has the molecular formula C19H17ClFN3O2 and a molecular weight of 373.82 g/mol. Its IUPAC name is [(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol.

Molecular Properties

Compound Name[(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
PubChem CID46199572
Molecular FormulaC19H17ClFN3O2
Molecular Weight373.82 g/mol
Exact Mass373.10
IUPAC Name[(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
SMILESOCC1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(Cl)nc3)CCCN21
InChIInChI=1S/C19H17ClFN3O2/c20-17-8-3-13(11-22-17)10-14-2-1-9-24-18(14)23-26-19(24,12-25)15-4-6-16(21)7-5-15/h3-8,10-11,25H,1-2,9,12H2/b14-10+
InChIKeyMLBIYDVIJFQQKI-GXDHUFHOSA-N
XLogP3.54
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?
The IUPAC name of [(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol (CID 46199572) is [(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol.
What is the SMILES notation for [(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?
The canonical SMILES for [(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol is OCC1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(Cl)nc3)CCCN21.
What is the InChIKey of [(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?
The InChIKey is MLBIYDVIJFQQKI-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H17ClFN3O2/c20-17-8-3-13(11-22-17)10-14-2-1-9-24-18(14)23-26-19(24,12-25)15-4-6-16(21)7-5-15/h3-8,10-11,25H,1-2,9,12H2/b14-10+.
What are the key properties of [(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?
[(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol has a molecular weight of 373.82 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol is sourced from PubChem (CID 46199572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).