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),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane

C23H24ClF4N5OSi — CID 171630131

IUPAC2-[[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),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
SMILESCc1nn(COCC[Si](C)(C)C)c2c1NC(c1c(F)cccc1F)=Nc1c-2cc(Cl)nc1C(F)F
InChIInChI=1S/C23H24ClF4N5OSi/c1-12-18-21(33(32-12)11-34-8-9-35(2,3)4)13-10-16(24)29-20(22(27)28)19(13)31-23(30-18)17-14(25)6-5-7-15(17)26/h5-7,10,22H,8-9,11H2,1-4H3,(H,30,31)
InChIKeyLEGXXJJRMFQWKJ-UHFFFAOYSA-N
MW526.01 g/mol
LogP6.94
Rot. Bonds7

About 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),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane

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),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171630131) has the molecular formula C23H24ClF4N5OSi and a molecular weight of 526.01 g/mol. Its IUPAC name is 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),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[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),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
PubChem CID171630131
Molecular FormulaC23H24ClF4N5OSi
Molecular Weight526.01 g/mol
Exact Mass525.14
IUPAC Name2-[[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),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
SMILESCc1nn(COCC[Si](C)(C)C)c2c1NC(c1c(F)cccc1F)=Nc1c-2cc(Cl)nc1C(F)F
InChIInChI=1S/C23H24ClF4N5OSi/c1-12-18-21(33(32-12)11-34-8-9-35(2,3)4)13-10-16(24)29-20(22(27)28)19(13)31-23(30-18)17-14(25)6-5-7-15(17)26/h5-7,10,22H,8-9,11H2,1-4H3,(H,30,31)
InChIKeyLEGXXJJRMFQWKJ-UHFFFAOYSA-N
XLogP6.94
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.01
LogP ≤ 56.94
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-11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 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),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane (CID 171630131) is 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),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 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),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 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),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane is Cc1nn(COCC[Si](C)(C)C)c2c1NC(c1c(F)cccc1F)=Nc1c-2cc(Cl)nc1C(F)F.
What is the InChIKey of 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),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is LEGXXJJRMFQWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF4N5OSi/c1-12-18-21(33(32-12)11-34-8-9-35(2,3)4)13-10-16(24)29-20(22(27)28)19(13)31-23(30-18)17-14(25)6-5-7-15(17)26/h5-7,10,22H,8-9,11H2,1-4H3,(H,30,31).
What are the key properties of 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),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
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),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 526.01 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171630131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).