2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane

C₂₂H₂₂BrClF₂N₄OSi — CID 171630180

About 2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane

2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171630180) has the molecular formula C₂₂H₂₂BrClF₂N₄OSi and a molecular weight of 539.88 g/mol. Its IUPAC name is 2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 171630180
• Molecular Formula: C₂₂H₂₂BrClF₂N₄OSi
• Molecular Weight: 539.88 g/mol
• Exact Mass: 538.04
• IUPAC Name: 2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: C[Si](C)(C)CCOCn1nc(Cl)c2c1-c1cc(Br)ccc1NC(c1c(F)cccc1F)=N2
• InChI: InChI=1S/C22H22BrClF2N4OSi/c1-32(2,3)10-9-31-12-30-20-14-11-13(23)7-8-17(14)27-22(28-19(20)21(24)29-30)18-15(25)5-4-6-16(18)26/h4-8,11H,9-10,12H2,1-3H3,(H,27,28)
• InChIKey: USSVIYGLFOKZGU-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.88
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane (CID 171630180) is 2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1nc(Cl)c2c1-c1cc(Br)ccc1NC(c1c(F)cccc1F)=N2.

What is the InChIKey of 2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is USSVIYGLFOKZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClF2N4OSi/c1-32(2,3)10-9-31-12-30-20-14-11-13(23)7-8-17(14)27-22(28-19(20)21(24)29-30)18-15(25)5-4-6-16(18)26/h4-8,11H,9-10,12H2,1-3H3,(H,27,28).

What are the key properties of 2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?

2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 539.88 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171630180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171630180 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.