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

C21H23BrCl2FN5OSi — CID 171630164

IUPAC2-[[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
SMILESC[Si](C)(C)CCOCn1nc(Cl)c2c1-c1cc(Br)ncc1NC(c1c(F)cccc1Cl)N2
InChIInChI=1S/C21H23BrCl2FN5OSi/c1-32(2,3)8-7-31-11-30-19-12-9-16(22)26-10-15(12)27-21(28-18(19)20(24)29-30)17-13(23)5-4-6-14(17)25/h4-6,9-10,21,27-28H,7-8,11H2,1-3H3
InChIKeyJWODFKUUSPKTPG-UHFFFAOYSA-N
MW559.34 g/mol
LogP7.00
Rot. Bonds6

About 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

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 (PubChem CID 171630164) has the molecular formula C21H23BrCl2FN5OSi and a molecular weight of 559.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID171630164
Molecular FormulaC21H23BrCl2FN5OSi
Molecular Weight559.34 g/mol
Exact Mass557.02
IUPAC Name2-[[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
SMILESC[Si](C)(C)CCOCn1nc(Cl)c2c1-c1cc(Br)ncc1NC(c1c(F)cccc1Cl)N2
InChIInChI=1S/C21H23BrCl2FN5OSi/c1-32(2,3)8-7-31-11-30-19-12-9-16(22)26-10-15(12)27-21(28-18(19)20(24)29-30)17-13(23)5-4-6-14(17)25/h4-6,9-10,21,27-28H,7-8,11H2,1-3H3
InChIKeyJWODFKUUSPKTPG-UHFFFAOYSA-N
XLogP7.00
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.34
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-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 with MolForge

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Related Compounds

2-[[13-Bromo-5-chloro-8-(2,6-difluorophenyl)-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 171630098
2-[[13-Chloro-8-(2,6-difluorophenyl)-5-methyl-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 171630118
2-[[13-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 171630145
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
2-[[13-Chloro-8-(2-chloro-6-fluorophenyl)-5-methyl-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 171630195
2-[[13-Chloro-8-(2-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
CID 171630206
2-[[13-Chloro-8-(2-chloro-6-fluorophenyl)-5-methyl-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 171630214
2-[[13-Chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
CID 171630215
2-[[13-Chloro-11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-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 171630228
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),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
CID 171630236
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-[[5,13-Dichloro-8-(2,6-difluorophenyl)-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 171757800

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[Si](C)(C)CCOCn1nc(Cl)c2c1-c1cc(Br)ncc1NC(c1c(F)cccc1Cl)N2.
What is the InChIKey of 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?
The InChIKey is JWODFKUUSPKTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrCl2FN5OSi/c1-32(2,3)8-7-31-11-30-19-12-9-16(22)26-10-15(12)27-21(28-18(19)20(24)29-30)17-13(23)5-4-6-14(17)25/h4-6,9-10,21,27-28H,7-8,11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 559.34 g/mol, XLogP of 7.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171630164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).