(3S,8'E)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine];(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde;(NE)-N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methylidene]hydroxylamine;methane

C78H82F3N13O9 — CID 172934331

About (3S,8'E)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine];(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde;(NE)-N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methylidene]hydroxylamine;methane

(3S,8'E)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine];(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde;(NE)-N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methylidene]hydroxylamine;methane (PubChem CID 172934331) has the molecular formula C78H82F3N13O9 and a molecular weight of 1402.59 g/mol. Its IUPAC name is (3S,8'E)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine];(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde;(NE)-N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methylidene]hydroxylamine;methane.

Molecular Properties

• Compound Name: (3S,8'E)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine];(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde;(NE)-N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methylidene]hydroxylamine;methane
• PubChem CID: 172934331
• Molecular Formula: C78H82F3N13O9
• Molecular Weight: 1402.59 g/mol
• Exact Mass: 1401.63
• IUPAC Name: (3S,8'E)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine];(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde;(NE)-N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methylidene]hydroxylamine;methane
• SMILES: C.C.C.COc1cc(/C=C2\CCCN3C2=NO[C@@]32COc3cc(F)ccc32)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NO[C@]3(/C=N/O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NO[C@]3(C=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H24FN5O3.2C25H23FN4O3.3CH4/c1-17-14-30(16-27-17)22-10-5-18(13-23(22)33-2)12-19-4-3-11-31-24(19)29-34-25(31,15-28-32)20-6-8-21(26)9-7-20;1-16-13-29(15-27-16)21-8-5-17(11-23(21)31-2)10-18-4-3-9-30-24(18)28-33-25(30)14-32-22-12-19(26)6-7-20(22)25;1-17-14-29(16-27-17)22-10-5-18(13-23(22)32-2)12-19-4-3-11-30-24(19)28-33-25(30,15-31)20-6-8-21(26)9-7-20;;;/h5-10,12-16,32H,3-4,11H2,1-2H3;5-8,10-13,15H,3-4,9,14H2,1-2H3;5-10,12-16H,3-4,11H2,1-2H3;3*1H4/b19-12+,28-15+;18-10+;19-12+;;;/t3*25-;;;/m111.../s1
• InChIKey: XBJGHTZGMHBEGZ-FNWAIZDRSA-N
• XLogP: 14.97
• TPSA: 214.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1402.59
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,8'E)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine];(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde;(NE)-N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methylidene]hydroxylamine;methane?

The IUPAC name of (3S,8'E)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine];(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde;(NE)-N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methylidene]hydroxylamine;methane (CID 172934331) is (3S,8'E)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine];(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde;(NE)-N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methylidene]hydroxylamine;methane.

What is the SMILES notation for (3S,8'E)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine];(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde;(NE)-N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methylidene]hydroxylamine;methane?

The canonical SMILES for (3S,8'E)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine];(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde;(NE)-N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methylidene]hydroxylamine;methane is C.C.C.COc1cc(/C=C2\CCCN3C2=NO[C@@]32COc3cc(F)ccc32)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NO[C@]3(/C=N/O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3C2=NO[C@]3(C=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.

What is the InChIKey of (3S,8'E)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine];(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde;(NE)-N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methylidene]hydroxylamine;methane?

The InChIKey is XBJGHTZGMHBEGZ-FNWAIZDRSA-N. The full InChI is InChI=1S/C25H24FN5O3.2C25H23FN4O3.3CH4/c1-17-14-30(16-27-17)22-10-5-18(13-23(22)33-2)12-19-4-3-11-31-24(19)29-34-25(31,15-28-32)20-6-8-21(26)9-7-20;1-16-13-29(15-27-16)21-8-5-17(11-23(21)31-2)10-18-4-3-9-30-24(18)28-33-25(30)14-32-22-12-19(26)6-7-20(22)25;1-17-14-29(16-27-17)22-10-5-18(13-23(22)32-2)12-19-4-3-11-30-24(19)28-33-25(30,15-31)20-6-8-21(26)9-7-20;;;/h5-10,12-16,32H,3-4,11H2,1-2H3;5-8,10-13,15H,3-4,9,14H2,1-2H3;5-10,12-16H,3-4,11H2,1-2H3;3*1H4/b19-12+,28-15+;18-10+;19-12+;;;/t3*25-;;;/m111.../s1.

What are the key properties of (3S,8'E)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine];(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde;(NE)-N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methylidene]hydroxylamine;methane?

(3S,8'E)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine];(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde;(NE)-N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methylidene]hydroxylamine;methane has a molecular weight of 1402.59 g/mol, XLogP of 14.97, 13 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8'E)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2H-1-benzofuran-3,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine];(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde;(NE)-N-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methylidene]hydroxylamine;methane is sourced from PubChem (CID 172934331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).