2-bromo-N,N-dimethylbenzamide;methane;methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C65H72BBrF2N2O12 — CID 162146947

About 2-bromo-N,N-dimethylbenzamide;methane;methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

2-bromo-N,N-dimethylbenzamide;methane;methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 162146947) has the molecular formula C65H72BBrF2N2O12 and a molecular weight of 1202.00 g/mol. Its IUPAC name is 2-bromo-N,N-dimethylbenzamide;methane;methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: 2-bromo-N,N-dimethylbenzamide;methane;methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 162146947
• Molecular Formula: C65H72BBrF2N2O12
• Molecular Weight: 1202.00 g/mol
• Exact Mass: 1200.43
• IUPAC Name: 2-bromo-N,N-dimethylbenzamide;methane;methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: C.CN(C)C(=O)c1ccccc1Br.COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5ccccc5C(=O)N(C)C)ccc(F)c43)ccc21.COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(B5OC(C)(C)C(C)(C)O5)ccc(F)c43)ccc21
• InChI: InChI=1S/C29H28FNO5.C26H30BFO6.C9H10BrNO.CH4/c1-31(2)29(33)23-7-5-4-6-20(23)21-10-12-24(30)28-22(21)11-13-25(28)36-18-8-9-19-17(14-27(32)34-3)16-35-26(19)15-18;1-25(2)26(3,4)34-27(33-25)19-9-10-20(28)24-18(19)8-11-21(24)32-16-6-7-17-15(12-23(29)30-5)14-31-22(17)13-16;1-11(2)9(12)7-5-3-4-6-8(7)10;/h4-10,12,15,17,25H,11,13-14,16H2,1-3H3;6-7,9-10,13,15,21H,8,11-12,14H2,1-5H3;3-6H,1-2H3;1H4/t17-,25-;15-,21-;;/m11../s1
• InChIKey: ZKRJCEJGICJMDP-QUEVRYRNSA-N
• XLogP: 12.32
• TPSA: 148.60 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.00
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N-dimethylbenzamide;methane;methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of 2-bromo-N,N-dimethylbenzamide;methane;methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 162146947) is 2-bromo-N,N-dimethylbenzamide;methane;methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for 2-bromo-N,N-dimethylbenzamide;methane;methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for 2-bromo-N,N-dimethylbenzamide;methane;methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is C.CN(C)C(=O)c1ccccc1Br.COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5ccccc5C(=O)N(C)C)ccc(F)c43)ccc21.COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(B5OC(C)(C)C(C)(C)O5)ccc(F)c43)ccc21.

What is the InChIKey of 2-bromo-N,N-dimethylbenzamide;methane;methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is ZKRJCEJGICJMDP-QUEVRYRNSA-N. The full InChI is InChI=1S/C29H28FNO5.C26H30BFO6.C9H10BrNO.CH4/c1-31(2)29(33)23-7-5-4-6-20(23)21-10-12-24(30)28-22(21)11-13-25(28)36-18-8-9-19-17(14-27(32)34-3)16-35-26(19)15-18;1-25(2)26(3,4)34-27(33-25)19-9-10-20(28)24-18(19)8-11-21(24)32-16-6-7-17-15(12-23(29)30-5)14-31-22(17)13-16;1-11(2)9(12)7-5-3-4-6-8(7)10;/h4-10,12,15,17,25H,11,13-14,16H2,1-3H3;6-7,9-10,13,15,21H,8,11-12,14H2,1-5H3;3-6H,1-2H3;1H4/t17-,25-;15-,21-;;/m11../s1.

What are the key properties of 2-bromo-N,N-dimethylbenzamide;methane;methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

2-bromo-N,N-dimethylbenzamide;methane;methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 1202.00 g/mol, XLogP of 12.32, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N,N-dimethylbenzamide;methane;methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 162146947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).