[(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C79H70BF5O18 — CID 162155709

About [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

[(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 162155709) has the molecular formula C79H70BF5O18 and a molecular weight of 1413.21 g/mol. Its IUPAC name is [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 162155709
• Molecular Formula: C79H70BF5O18
• Molecular Weight: 1413.21 g/mol
• Exact Mass: 1412.46
• IUPAC Name: [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(B(O)O)ccc(F)c43)ccc21.COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5ccc(O)c(F)c5)ccc(F)c43)ccc21.COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5ccc(OCc6ccccc6)c(F)c5)ccc(F)c43)ccc21
• InChI: InChI=1S/C33H28F2O6.C26H22F2O6.C20H20BFO6/c1-37-32(36)15-21-19-39-31-17-23(7-9-24(21)31)41-30-13-10-25-28(14-11-26(34)33(25)30)40-22-8-12-29(27(35)16-22)38-18-20-5-3-2-4-6-20;1-31-25(30)10-14-13-32-24-12-16(2-4-17(14)24)34-23-8-5-18-22(9-6-19(27)26(18)23)33-15-3-7-21(29)20(28)11-15;1-26-19(23)8-11-10-27-18-9-12(2-3-13(11)18)28-17-7-4-14-15(21(24)25)5-6-16(22)20(14)17/h2-9,11-12,14,16-17,21,30H,10,13,15,18-19H2,1H3;2-4,6-7,9,11-12,14,23,29H,5,8,10,13H2,1H3;2-3,5-6,9,11,17,24-25H,4,7-8,10H2,1H3/t21-,30-;14-,23-;11-,17-/m111/s1
• InChIKey: ZLUJCQBGUAAGMQ-CAVGWFEXSA-N
• XLogP: 14.62
• TPSA: 222.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.21
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 162155709) is [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(B(O)O)ccc(F)c43)ccc21.COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5ccc(O)c(F)c5)ccc(F)c43)ccc21.COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5ccc(OCc6ccccc6)c(F)c5)ccc(F)c43)ccc21.

What is the InChIKey of [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is ZLUJCQBGUAAGMQ-CAVGWFEXSA-N. The full InChI is InChI=1S/C33H28F2O6.C26H22F2O6.C20H20BFO6/c1-37-32(36)15-21-19-39-31-17-23(7-9-24(21)31)41-30-13-10-25-28(14-11-26(34)33(25)30)40-22-8-12-29(27(35)16-22)38-18-20-5-3-2-4-6-20;1-31-25(30)10-14-13-32-24-12-16(2-4-17(14)24)34-23-8-5-18-22(9-6-19(27)26(18)23)33-15-3-7-21(29)20(28)11-15;1-26-19(23)8-11-10-27-18-9-12(2-3-13(11)18)28-17-7-4-14-15(21(24)25)5-6-16(22)20(14)17/h2-9,11-12,14,16-17,21,30H,10,13,15,18-19H2,1H3;2-4,6-7,9,11-12,14,23,29H,5,8,10,13H2,1H3;2-3,5-6,9,11,17,24-25H,4,7-8,10H2,1H3/t21-,30-;14-,23-;11-,17-/m111/s1.

What are the key properties of [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

[(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 1413.21 g/mol, XLogP of 14.62, 20 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-7-fluoro-1-[[(3S)-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]boronic acid;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(3-fluoro-4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 162155709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).