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

C31H38FN5O2 — CID 70226537

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

[(8E)-3-(5-fluoro-3-pyridinyl)-8-[[4-(4-methylimidazol-1-yl)-3-octylphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol (PubChem CID 70226537) has the molecular formula C31H38FN5O2 and a molecular weight of 531.68 g/mol. Its IUPAC name is [(8E)-3-(5-fluoro-3-pyridinyl)-8-[[4-(4-methylimidazol-1-yl)-3-octylphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol.

Molecular Properties

• Compound Name: [(8E)-3-(5-fluoro-3-pyridinyl)-8-[[4-(4-methylimidazol-1-yl)-3-octylphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
• PubChem CID: 70226537
• Molecular Formula: C31H38FN5O2
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.30
• IUPAC Name: [(8E)-3-(5-fluoro-3-pyridinyl)-8-[[4-(4-methylimidazol-1-yl)-3-octylphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
• SMILES: CCCCCCCCc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cncc(F)c2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C31H38FN5O2/c1-3-4-5-6-7-8-10-25-15-24(12-13-29(25)36-20-23(2)34-22-36)16-26-11-9-14-37-30(26)35-39-31(37,21-38)27-17-28(32)19-33-18-27/h12-13,15-20,22,38H,3-11,14,21H2,1-2H3/b26-16+
• InChIKey: VDPANFJIKQZHGM-WGOQTCKBSA-N
• XLogP: 6.29
• TPSA: 75.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8E)-3-(5-fluoro-3-pyridinyl)-8-[[4-(4-methylimidazol-1-yl)-3-octylphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?

The IUPAC name of [(8E)-3-(5-fluoro-3-pyridinyl)-8-[[4-(4-methylimidazol-1-yl)-3-octylphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol (CID 70226537) is [(8E)-3-(5-fluoro-3-pyridinyl)-8-[[4-(4-methylimidazol-1-yl)-3-octylphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol.

What is the SMILES notation for [(8E)-3-(5-fluoro-3-pyridinyl)-8-[[4-(4-methylimidazol-1-yl)-3-octylphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?

The canonical SMILES for [(8E)-3-(5-fluoro-3-pyridinyl)-8-[[4-(4-methylimidazol-1-yl)-3-octylphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol is CCCCCCCCc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cncc(F)c2)ccc1-n1cnc(C)c1.

What is the InChIKey of [(8E)-3-(5-fluoro-3-pyridinyl)-8-[[4-(4-methylimidazol-1-yl)-3-octylphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?

The InChIKey is VDPANFJIKQZHGM-WGOQTCKBSA-N. The full InChI is InChI=1S/C31H38FN5O2/c1-3-4-5-6-7-8-10-25-15-24(12-13-29(25)36-20-23(2)34-22-36)16-26-11-9-14-37-30(26)35-39-31(37,21-38)27-17-28(32)19-33-18-27/h12-13,15-20,22,38H,3-11,14,21H2,1-2H3/b26-16+.

What are the key properties of [(8E)-3-(5-fluoro-3-pyridinyl)-8-[[4-(4-methylimidazol-1-yl)-3-octylphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?

[(8E)-3-(5-fluoro-3-pyridinyl)-8-[[4-(4-methylimidazol-1-yl)-3-octylphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol has a molecular weight of 531.68 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(8E)-3-(5-fluoro-3-pyridinyl)-8-[[4-(4-methylimidazol-1-yl)-3-octylphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol is sourced from PubChem (CID 70226537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).