1-[6-[[7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one

C27H24FN3O3 — CID 91242317

About 1-[6-[[7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one

1-[6-[[7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one (PubChem CID 91242317) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 1-[6-[[7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[6-[[7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one
• PubChem CID: 91242317
• Molecular Formula: C27H24FN3O3
• Molecular Weight: 457.51 g/mol
• Exact Mass: 457.18
• IUPAC Name: 1-[6-[[7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one
• SMILES: CC(=O)CC1COc2cc(NC3COc4c3cccc4-n3c(C)nc4ccc(F)cc43)ccc21
• InChI: InChI=1S/C27H24FN3O3/c1-15(32)10-17-13-33-26-12-19(7-8-20(17)26)30-23-14-34-27-21(23)4-3-5-24(27)31-16(2)29-22-9-6-18(28)11-25(22)31/h3-9,11-12,17,23,30H,10,13-14H2,1-2H3
• InChIKey: DZABNCKSFLSVHO-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one?

The IUPAC name of 1-[6-[[7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one (CID 91242317) is 1-[6-[[7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one.

What is the SMILES notation for 1-[6-[[7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one?

The canonical SMILES for 1-[6-[[7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one is CC(=O)CC1COc2cc(NC3COc4c3cccc4-n3c(C)nc4ccc(F)cc43)ccc21.

What is the InChIKey of 1-[6-[[7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one?

The InChIKey is DZABNCKSFLSVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-15(32)10-17-13-33-26-12-19(7-8-20(17)26)30-23-14-34-27-21(23)4-3-5-24(27)31-16(2)29-22-9-6-18(28)11-25(22)31/h3-9,11-12,17,23,30H,10,13-14H2,1-2H3.

What are the key properties of 1-[6-[[7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one?

1-[6-[[7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one has a molecular weight of 457.51 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one is sourced from PubChem (CID 91242317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).