3-[(1E)-1-[3-fluoro-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-4H-1,2,4-oxadiazol-5-one

C29H25FN4O4 — CID 136591459

About 3-[(1E)-1-[3-fluoro-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-4H-1,2,4-oxadiazol-5-one

3-[(1E)-1-[3-fluoro-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136591459) has the molecular formula C29H25FN4O4 and a molecular weight of 512.54 g/mol. Its IUPAC name is 3-[(1E)-1-[3-fluoro-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[(1E)-1-[3-fluoro-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 136591459
• Molecular Formula: C29H25FN4O4
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.19
• IUPAC Name: 3-[(1E)-1-[3-fluoro-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CC/C(=C1/c2ccc(Cn3c(COC)nc4ccccc43)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1
• InChI: InChI=1S/C29H25FN4O4/c1-3-20(28-32-29(35)38-33-28)27-21-10-8-17(12-18(21)15-37-25-13-19(30)9-11-22(25)27)14-34-24-7-5-4-6-23(24)31-26(34)16-36-2/h4-13H,3,14-16H2,1-2H3,(H,32,33,35)/b27-20+
• InChIKey: ALWADRDJKFYTLL-NHFJDJAPSA-N
• XLogP: 5.31
• TPSA: 95.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-1-[3-fluoro-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[(1E)-1-[3-fluoro-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-4H-1,2,4-oxadiazol-5-one (CID 136591459) is 3-[(1E)-1-[3-fluoro-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[(1E)-1-[3-fluoro-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[(1E)-1-[3-fluoro-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-4H-1,2,4-oxadiazol-5-one is CC/C(=C1/c2ccc(Cn3c(COC)nc4ccccc43)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1.

What is the InChIKey of 3-[(1E)-1-[3-fluoro-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is ALWADRDJKFYTLL-NHFJDJAPSA-N. The full InChI is InChI=1S/C29H25FN4O4/c1-3-20(28-32-29(35)38-33-28)27-21-10-8-17(12-18(21)15-37-25-13-19(30)9-11-22(25)27)14-34-24-7-5-4-6-23(24)31-26(34)16-36-2/h4-13H,3,14-16H2,1-2H3,(H,32,33,35)/b27-20+.

What are the key properties of 3-[(1E)-1-[3-fluoro-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-4H-1,2,4-oxadiazol-5-one?

3-[(1E)-1-[3-fluoro-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 512.54 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1E)-1-[3-fluoro-8-[[2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136591459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).