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

C29H38BrClF2N4O2Si2 — CID 171757787

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

2-[[9-bromo-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-3-chloro-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171757787) has the molecular formula C29H38BrClF2N4O2Si2 and a molecular weight of 684.17 g/mol. Its IUPAC name is 2-[[9-bromo-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-3-chloro-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[9-bromo-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-3-chloro-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 171757787
• Molecular Formula: C29H38BrClF2N4O2Si2
• Molecular Weight: 684.17 g/mol
• Exact Mass: 682.14
• IUPAC Name: 2-[[9-bromo-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-3-chloro-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: CC(C)(C)[Si](C)(C)OCc1cc(F)c(C2=Nc3c(Cl)nn(COCC[Si](C)(C)C)c3-c3cc(Br)ccc3N2)c(F)c1
• InChI: InChI=1S/C29H38BrClF2N4O2Si2/c1-29(2,3)41(7,8)39-16-18-13-21(32)24(22(33)14-18)28-34-23-10-9-19(30)15-20(23)26-25(35-28)27(31)36-37(26)17-38-11-12-40(4,5)6/h9-10,13-15H,11-12,16-17H2,1-8H3,(H,34,35)
• InChIKey: NSZHGMZAAWNWCF-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 60.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.17
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-3-chloro-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[9-bromo-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-3-chloro-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane (CID 171757787) is 2-[[9-bromo-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-3-chloro-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.

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

The canonical SMILES for 2-[[9-bromo-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-3-chloro-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is CC(C)(C)[Si](C)(C)OCc1cc(F)c(C2=Nc3c(Cl)nn(COCC[Si](C)(C)C)c3-c3cc(Br)ccc3N2)c(F)c1.

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

The InChIKey is NSZHGMZAAWNWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38BrClF2N4O2Si2/c1-29(2,3)41(7,8)39-16-18-13-21(32)24(22(33)14-18)28-34-23-10-9-19(30)15-20(23)26-25(35-28)27(31)36-37(26)17-38-11-12-40(4,5)6/h9-10,13-15H,11-12,16-17H2,1-8H3,(H,34,35).

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

2-[[9-bromo-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-3-chloro-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 684.17 g/mol, XLogP of 9.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9-bromo-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-3-chloro-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171757787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).