[(3R)-2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid

C28H30BClF3N3O2 — CID 163955064

About [(3R)-2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid

[(3R)-2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid (PubChem CID 163955064) has the molecular formula C28H30BClF3N3O2 and a molecular weight of 543.83 g/mol. Its IUPAC name is [(3R)-2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid.

Molecular Properties

• Compound Name: [(3R)-2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid
• PubChem CID: 163955064
• Molecular Formula: C28H30BClF3N3O2
• Molecular Weight: 543.83 g/mol
• Exact Mass: 543.21
• IUPAC Name: [(3R)-2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid
• SMILES: C[C@@H]1Cc2cc(B(O)O)ccc2C(c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H30BClF3N3O2/c1-17-11-18-12-19(29(37)38)3-8-24(18)28(36(17)23-6-4-20(30)5-7-23)27-25(32)13-21(14-26(27)33)34-22-15-35(16-22)10-2-9-31/h3-8,12-14,17,22,28,34,37-38H,2,9-11,15-16H2,1H3/t17-,28?/m1/s1
• InChIKey: SCQJFPIXEMKVDO-WPUOIDIFSA-N
• XLogP: 4.29
• TPSA: 58.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.83
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid?

The IUPAC name of [(3R)-2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid (CID 163955064) is [(3R)-2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid.

What is the SMILES notation for [(3R)-2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid?

The canonical SMILES for [(3R)-2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid is C[C@@H]1Cc2cc(B(O)O)ccc2C(c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1c1ccc(Cl)cc1.

What is the InChIKey of [(3R)-2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid?

The InChIKey is SCQJFPIXEMKVDO-WPUOIDIFSA-N. The full InChI is InChI=1S/C28H30BClF3N3O2/c1-17-11-18-12-19(29(37)38)3-8-24(18)28(36(17)23-6-4-20(30)5-7-23)27-25(32)13-21(14-26(27)33)34-22-15-35(16-22)10-2-9-31/h3-8,12-14,17,22,28,34,37-38H,2,9-11,15-16H2,1H3/t17-,28?/m1/s1.

What are the key properties of [(3R)-2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid?

[(3R)-2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid has a molecular weight of 543.83 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid is sourced from PubChem (CID 163955064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).