2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-11-(trifluoromethyl)-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

C23H23ClF5N5OSi — CID 171630113

IUPAC2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-11-(trifluoromethyl)-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
SMILESCc1nn(COCC[Si](C)(C)C)c2c1NC(c1c(F)cccc1F)=Nc1c-2cc(Cl)nc1C(F)(F)F
InChIInChI=1S/C23H23ClF5N5OSi/c1-12-18-20(34(33-12)11-35-8-9-36(2,3)4)13-10-16(24)30-21(23(27,28)29)19(13)32-22(31-18)17-14(25)6-5-7-15(17)26/h5-7,10H,8-9,11H2,1-4H3,(H,31,32)
InChIKeyQTMNVOBAFQFVTC-UHFFFAOYSA-N
MW544.00 g/mol
LogP7.02
Rot. Bonds6

About 2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-11-(trifluoromethyl)-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

2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-11-(trifluoromethyl)-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 (PubChem CID 171630113) has the molecular formula C23H23ClF5N5OSi and a molecular weight of 544.00 g/mol. Its IUPAC name is 2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-11-(trifluoromethyl)-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.

Molecular Properties

Compound Name2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-11-(trifluoromethyl)-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
PubChem CID171630113
Molecular FormulaC23H23ClF5N5OSi
Molecular Weight544.00 g/mol
Exact Mass543.13
IUPAC Name2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-11-(trifluoromethyl)-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
SMILESCc1nn(COCC[Si](C)(C)C)c2c1NC(c1c(F)cccc1F)=Nc1c-2cc(Cl)nc1C(F)(F)F
InChIInChI=1S/C23H23ClF5N5OSi/c1-12-18-20(34(33-12)11-35-8-9-36(2,3)4)13-10-16(24)30-21(23(27,28)29)19(13)32-22(31-18)17-14(25)6-5-7-15(17)26/h5-7,10H,8-9,11H2,1-4H3,(H,31,32)
InChIKeyQTMNVOBAFQFVTC-UHFFFAOYSA-N
XLogP7.02
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.00
LogP ≤ 57.02
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-11-(trifluoromethyl)-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?
The IUPAC name of 2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-11-(trifluoromethyl)-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 171630113) is 2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-11-(trifluoromethyl)-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.
What is the SMILES notation for 2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-11-(trifluoromethyl)-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?
The canonical SMILES for 2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-11-(trifluoromethyl)-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 is Cc1nn(COCC[Si](C)(C)C)c2c1NC(c1c(F)cccc1F)=Nc1c-2cc(Cl)nc1C(F)(F)F.
What is the InChIKey of 2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-11-(trifluoromethyl)-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?
The InChIKey is QTMNVOBAFQFVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF5N5OSi/c1-12-18-20(34(33-12)11-35-8-9-36(2,3)4)13-10-16(24)30-21(23(27,28)29)19(13)32-22(31-18)17-14(25)6-5-7-15(17)26/h5-7,10H,8-9,11H2,1-4H3,(H,31,32).
What are the key properties of 2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-11-(trifluoromethyl)-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?
2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-11-(trifluoromethyl)-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 has a molecular weight of 544.00 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[13-chloro-8-(2,6-difluorophenyl)-5-methyl-11-(trifluoromethyl)-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 is sourced from PubChem (CID 171630113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).