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

C20H19ClFN3O2 — CID 143987948

IUPAC2-[(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanol
SMILESOCCC1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(Cl)nc3)CCCN21
InChIInChI=1S/C20H19ClFN3O2/c21-18-8-3-14(13-23-18)12-15-2-1-10-25-19(15)24-27-20(25,9-11-26)16-4-6-17(22)7-5-16/h3-8,12-13,26H,1-2,9-11H2/b15-12+
InChIKeyFOSKKTMNTDBVBX-NTCAYCPXSA-N
MW387.84 g/mol
LogP3.93
Rot. Bonds4

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

2-[(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanol (PubChem CID 143987948) has the molecular formula C20H19ClFN3O2 and a molecular weight of 387.84 g/mol. Its IUPAC name is 2-[(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanol.

Molecular Properties

Compound Name2-[(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanol
PubChem CID143987948
Molecular FormulaC20H19ClFN3O2
Molecular Weight387.84 g/mol
Exact Mass387.11
IUPAC Name2-[(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanol
SMILESOCCC1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(Cl)nc3)CCCN21
InChIInChI=1S/C20H19ClFN3O2/c21-18-8-3-14(13-23-18)12-15-2-1-10-25-19(15)24-27-20(25,9-11-26)16-4-6-17(22)7-5-16/h3-8,12-13,26H,1-2,9-11H2/b15-12+
InChIKeyFOSKKTMNTDBVBX-NTCAYCPXSA-N
XLogP3.93
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 53.93
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 2-[(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanol?
The IUPAC name of 2-[(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanol (CID 143987948) is 2-[(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanol.
What is the SMILES notation for 2-[(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanol?
The canonical SMILES for 2-[(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanol is OCCC1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(Cl)nc3)CCCN21.
What is the InChIKey of 2-[(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanol?
The InChIKey is FOSKKTMNTDBVBX-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H19ClFN3O2/c21-18-8-3-14(13-23-18)12-15-2-1-10-25-19(15)24-27-20(25,9-11-26)16-4-6-17(22)7-5-16/h3-8,12-13,26H,1-2,9-11H2/b15-12+.
What are the key properties of 2-[(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanol?
2-[(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanol has a molecular weight of 387.84 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8E)-8-[(6-chloro-3-pyridinyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]ethanol is sourced from PubChem (CID 143987948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).