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

C30H25FN4O3 — CID 136591546

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

3-[(1E)-1-[8-[[2-(cyclopropylmethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136591546) has the molecular formula C30H25FN4O3 and a molecular weight of 508.55 g/mol. Its IUPAC name is 3-[(1E)-1-[8-[[2-(cyclopropylmethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[(1E)-1-[8-[[2-(cyclopropylmethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 136591546
• Molecular Formula: C30H25FN4O3
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.19
• IUPAC Name: 3-[(1E)-1-[8-[[2-(cyclopropylmethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: C/C(=C1/c2ccc(Cn3c(CC4CC4)nc4ccccc43)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1
• InChI: InChI=1S/C30H25FN4O3/c1-17(29-33-30(36)38-34-29)28-22-10-8-19(12-20(22)16-37-26-14-21(31)9-11-23(26)28)15-35-25-5-3-2-4-24(25)32-27(35)13-18-6-7-18/h2-5,8-12,14,18H,6-7,13,15-16H2,1H3,(H,33,34,36)/b28-17+
• InChIKey: BHABEWSKZFIMAG-OGLMXYFKSA-N
• XLogP: 5.72
• TPSA: 85.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(1E)-1-[8-[[2-(cyclopropylmethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one (CID 136591546) is 3-[(1E)-1-[8-[[2-(cyclopropylmethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one.

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

The canonical SMILES for 3-[(1E)-1-[8-[[2-(cyclopropylmethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one is C/C(=C1/c2ccc(Cn3c(CC4CC4)nc4ccccc43)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1.

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

The InChIKey is BHABEWSKZFIMAG-OGLMXYFKSA-N. The full InChI is InChI=1S/C30H25FN4O3/c1-17(29-33-30(36)38-34-29)28-22-10-8-19(12-20(22)16-37-26-14-21(31)9-11-23(26)28)15-35-25-5-3-2-4-24(25)32-27(35)13-18-6-7-18/h2-5,8-12,14,18H,6-7,13,15-16H2,1H3,(H,33,34,36)/b28-17+.

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

3-[(1E)-1-[8-[[2-(cyclopropylmethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 508.55 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1E)-1-[8-[[2-(cyclopropylmethyl)benzimidazol-1-yl]methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136591546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).