2-[[13-bromo-8-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-5-chloro-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane

C28H39BrClF2N5O2Si2 — CID 171630146

IUPAC2-[[13-bromo-8-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-5-chloro-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCc1ccc(F)c(C2Nc3cnc(Br)cc3-c3c(c(Cl)nn3COCC[Si](C)(C)C)N2)c1F
InChIInChI=1S/C28H39BrClF2N5O2Si2/c1-28(2,3)41(7,8)39-15-17-9-10-19(31)22(23(17)32)27-34-20-14-33-21(29)13-18(20)25-24(35-27)26(30)36-37(25)16-38-11-12-40(4,5)6/h9-10,13-14,27,34-35H,11-12,15-16H2,1-8H3
InChIKeyWGAQPBOWROGMJC-UHFFFAOYSA-N
MW687.18 g/mol
LogP9.01
Rot. Bonds9

About 2-[[13-bromo-8-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-5-chloro-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane

2-[[13-bromo-8-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-5-chloro-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171630146) has the molecular formula C28H39BrClF2N5O2Si2 and a molecular weight of 687.18 g/mol. Its IUPAC name is 2-[[13-bromo-8-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-5-chloro-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[13-bromo-8-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-5-chloro-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane
PubChem CID171630146
Molecular FormulaC28H39BrClF2N5O2Si2
Molecular Weight687.18 g/mol
Exact Mass685.15
IUPAC Name2-[[13-bromo-8-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-5-chloro-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCc1ccc(F)c(C2Nc3cnc(Br)cc3-c3c(c(Cl)nn3COCC[Si](C)(C)C)N2)c1F
InChIInChI=1S/C28H39BrClF2N5O2Si2/c1-28(2,3)41(7,8)39-15-17-9-10-19(31)22(23(17)32)27-34-20-14-33-21(29)13-18(20)25-24(35-27)26(30)36-37(25)16-38-11-12-40(4,5)6/h9-10,13-14,27,34-35H,11-12,15-16H2,1-8H3
InChIKeyWGAQPBOWROGMJC-UHFFFAOYSA-N
XLogP9.01
TPSA73.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.18
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[[13-bromo-8-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-5-chloro-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane with MolForge

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Related Compounds

2-[[13-Bromo-5-chloro-8-(2-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane
CID 171630164
2-[[13-Bromo-8-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-5-chloro-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
CID 171630199
2-[[13-Bromo-8-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-5-chloro-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane
CID 171630259
2-[[13-Bromo-8-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-5-chloro-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
CID 171757794

Frequently Asked Questions

What is the IUPAC name of 2-[[13-bromo-8-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-5-chloro-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[13-bromo-8-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-5-chloro-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane (CID 171630146) is 2-[[13-bromo-8-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-5-chloro-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[13-bromo-8-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-5-chloro-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[13-bromo-8-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-5-chloro-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane is CC(C)(C)[Si](C)(C)OCc1ccc(F)c(C2Nc3cnc(Br)cc3-c3c(c(Cl)nn3COCC[Si](C)(C)C)N2)c1F.
What is the InChIKey of 2-[[13-bromo-8-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-5-chloro-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is WGAQPBOWROGMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39BrClF2N5O2Si2/c1-28(2,3)41(7,8)39-15-17-9-10-19(31)22(23(17)32)27-34-20-14-33-21(29)13-18(20)25-24(35-27)26(30)36-37(25)16-38-11-12-40(4,5)6/h9-10,13-14,27,34-35H,11-12,15-16H2,1-8H3.
What are the key properties of 2-[[13-bromo-8-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-5-chloro-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane?
2-[[13-bromo-8-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-5-chloro-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 687.18 g/mol, XLogP of 9.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[13-bromo-8-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-5-chloro-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171630146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).