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

C23H25BrF2N4OSi — CID 171630154

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

2-[[9-bromo-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171630154) has the molecular formula C23H25BrF2N4OSi and a molecular weight of 519.47 g/mol. Its IUPAC name is 2-[[9-bromo-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[9-bromo-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 171630154
• Molecular Formula: C23H25BrF2N4OSi
• Molecular Weight: 519.47 g/mol
• Exact Mass: 518.09
• IUPAC Name: 2-[[9-bromo-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: Cc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1ccc(Br)cc1-2
• InChI: InChI=1S/C23H25BrF2N4OSi/c1-14-21-22(30(29-14)13-31-10-11-32(2,3)4)16-12-15(24)8-9-19(16)27-23(28-21)20-17(25)6-5-7-18(20)26/h5-9,12H,10-11,13H2,1-4H3,(H,27,28)
• InChIKey: ARAPTHIPWXEZDU-UHFFFAOYSA-N
• XLogP: 6.72
• 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	519.47
LogP ≤ 5	6.72
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-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[9-bromo-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane (CID 171630154) is 2-[[9-bromo-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.

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

The canonical SMILES for 2-[[9-bromo-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is Cc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1ccc(Br)cc1-2.

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

The InChIKey is ARAPTHIPWXEZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrF2N4OSi/c1-14-21-22(30(29-14)13-31-10-11-32(2,3)4)16-12-15(24)8-9-19(16)27-23(28-21)20-17(25)6-5-7-18(20)26/h5-9,12H,10-11,13H2,1-4H3,(H,27,28).

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

2-[[9-bromo-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 519.47 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9-bromo-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171630154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).