5-bromo-2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindole;(5R)-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

C50H54BBrF2N8O8 — CID 158583806

About 5-bromo-2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindole;(5R)-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

5-bromo-2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindole;(5R)-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 158583806) has the molecular formula C50H54BBrF2N8O8 and a molecular weight of 1023.74 g/mol. Its IUPAC name is 5-bromo-2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindole;(5R)-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 5-bromo-2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindole;(5R)-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
• PubChem CID: 158583806
• Molecular Formula: C50H54BBrF2N8O8
• Molecular Weight: 1023.74 g/mol
• Exact Mass: 1022.33
• IUPAC Name: 5-bromo-2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindole;(5R)-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
• SMILES: CC1(C)OB(c2ccc(N3CC(CO)OC3=O)cc2F)OC1(C)C.Cn1ccc(N2Cc3ccc(-c4ccc(N5C[C@H](CO)OC5=O)cc4F)cc3C2)n1.Cn1ccc(N2Cc3ccc(Br)cc3C2)n1
• InChI: InChI=1S/C22H21FN4O3.C16H21BFNO5.C12H12BrN3/c1-25-7-6-21(24-25)26-10-15-3-2-14(8-16(15)11-26)19-5-4-17(9-20(19)23)27-12-18(13-28)30-22(27)29;1-15(2)16(3,4)24-17(23-15)12-6-5-10(7-13(12)18)19-8-11(9-20)22-14(19)21;1-15-5-4-12(14-15)16-7-9-2-3-11(13)6-10(9)8-16/h2-9,18,28H,10-13H2,1H3;5-7,11,20H,8-9H2,1-4H3;2-6H,7-8H2,1H3/t18-;;/m1../s1
• InChIKey: HTOQIGAGXZZWOB-JPKZNVRTSA-N
• XLogP: 7.21
• TPSA: 160.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.74
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindole;(5R)-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?

The IUPAC name of 5-bromo-2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindole;(5R)-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (CID 158583806) is 5-bromo-2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindole;(5R)-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

What is the SMILES notation for 5-bromo-2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindole;(5R)-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?

The canonical SMILES for 5-bromo-2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindole;(5R)-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is CC1(C)OB(c2ccc(N3CC(CO)OC3=O)cc2F)OC1(C)C.Cn1ccc(N2Cc3ccc(-c4ccc(N5C[C@H](CO)OC5=O)cc4F)cc3C2)n1.Cn1ccc(N2Cc3ccc(Br)cc3C2)n1.

What is the InChIKey of 5-bromo-2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindole;(5R)-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?

The InChIKey is HTOQIGAGXZZWOB-JPKZNVRTSA-N. The full InChI is InChI=1S/C22H21FN4O3.C16H21BFNO5.C12H12BrN3/c1-25-7-6-21(24-25)26-10-15-3-2-14(8-16(15)11-26)19-5-4-17(9-20(19)23)27-12-18(13-28)30-22(27)29;1-15(2)16(3,4)24-17(23-15)12-6-5-10(7-13(12)18)19-8-11(9-20)22-14(19)21;1-15-5-4-12(14-15)16-7-9-2-3-11(13)6-10(9)8-16/h2-9,18,28H,10-13H2,1H3;5-7,11,20H,8-9H2,1-4H3;2-6H,7-8H2,1H3/t18-;;/m1../s1.

What are the key properties of 5-bromo-2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindole;(5R)-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?

5-bromo-2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindole;(5R)-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 1023.74 g/mol, XLogP of 7.21, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindole;(5R)-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 158583806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).