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

C28H37BrClF2N5O2Si2 — CID 171757794

IUPAC2-[[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
SMILESCC(C)(C)[Si](C)(C)OCc1cc(F)c(C2=Nc3c(Cl)nn(COCC[Si](C)(C)C)c3-c3cc(Br)ncc3N2)c(F)c1
InChIInChI=1S/C28H37BrClF2N5O2Si2/c1-28(2,3)41(7,8)39-15-17-11-19(31)23(20(32)12-17)27-34-21-14-33-22(29)13-18(21)25-24(35-27)26(30)36-37(25)16-38-9-10-40(4,5)6/h11-14H,9-10,15-16H2,1-8H3,(H,34,35)
InChIKeyBYBBNEFBVFGCLB-UHFFFAOYSA-N
MW685.16 g/mol
LogP8.98
Rot. Bonds9

About 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

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 (PubChem CID 171757794) has the molecular formula C28H37BrClF2N5O2Si2 and a molecular weight of 685.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID171757794
Molecular FormulaC28H37BrClF2N5O2Si2
Molecular Weight685.16 g/mol
Exact Mass683.13
IUPAC Name2-[[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
SMILESCC(C)(C)[Si](C)(C)OCc1cc(F)c(C2=Nc3c(Cl)nn(COCC[Si](C)(C)C)c3-c3cc(Br)ncc3N2)c(F)c1
InChIInChI=1S/C28H37BrClF2N5O2Si2/c1-28(2,3)41(7,8)39-15-17-11-19(31)23(20(32)12-17)27-34-21-14-33-22(29)13-18(21)25-24(35-27)26(30)36-37(25)16-38-9-10-40(4,5)6/h11-14H,9-10,15-16H2,1-8H3,(H,34,35)
InChIKeyBYBBNEFBVFGCLB-UHFFFAOYSA-N
XLogP8.98
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.16
LogP ≤ 58.98
H-Bond Donors ≤ 51
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-[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)[Si](C)(C)OCc1cc(F)c(C2=Nc3c(Cl)nn(COCC[Si](C)(C)C)c3-c3cc(Br)ncc3N2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is BYBBNEFBVFGCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrClF2N5O2Si2/c1-28(2,3)41(7,8)39-15-17-11-19(31)23(20(32)12-17)27-34-21-14-33-22(29)13-18(21)25-24(35-27)26(30)36-37(25)16-38-9-10-40(4,5)6/h11-14H,9-10,15-16H2,1-8H3,(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 685.16 g/mol, XLogP of 8.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171757794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).