2-[[11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-13-morpholin-4-yl-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

C27H32F4N6O2Si — CID 171630222

IUPAC2-[[11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-13-morpholin-4-yl-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(N2CCOCC2)nc1C(F)F
InChIInChI=1S/C27H32F4N6O2Si/c1-16-22-25(37(35-16)15-39-12-13-40(2,3)4)17-14-20(36-8-10-38-11-9-36)32-24(26(30)31)23(17)34-27(33-22)21-18(28)6-5-7-19(21)29/h5-7,14,26H,8-13,15H2,1-4H3,(H,33,34)
InChIKeyMNSPQLGBNKXXFS-UHFFFAOYSA-N
MW576.67 g/mol
LogP6.12
Rot. Bonds8

About 2-[[11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-13-morpholin-4-yl-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-[[11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-13-morpholin-4-yl-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 171630222) has the molecular formula C27H32F4N6O2Si and a molecular weight of 576.67 g/mol. Its IUPAC name is 2-[[11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-13-morpholin-4-yl-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-[[11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-13-morpholin-4-yl-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 CID171630222
Molecular FormulaC27H32F4N6O2Si
Molecular Weight576.67 g/mol
Exact Mass576.23
IUPAC Name2-[[11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-13-morpholin-4-yl-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(N2CCOCC2)nc1C(F)F
InChIInChI=1S/C27H32F4N6O2Si/c1-16-22-25(37(35-16)15-39-12-13-40(2,3)4)17-14-20(36-8-10-38-11-9-36)32-24(26(30)31)23(17)34-27(33-22)21-18(28)6-5-7-19(21)29/h5-7,14,26H,8-13,15H2,1-4H3,(H,33,34)
InChIKeyMNSPQLGBNKXXFS-UHFFFAOYSA-N
XLogP6.12
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[[11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-13-morpholin-4-yl-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-[[11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-13-morpholin-4-yl-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 171630222) is 2-[[11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-13-morpholin-4-yl-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-[[11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-13-morpholin-4-yl-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-[[11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-13-morpholin-4-yl-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(N2CCOCC2)nc1C(F)F.
What is the InChIKey of 2-[[11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-13-morpholin-4-yl-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 MNSPQLGBNKXXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4N6O2Si/c1-16-22-25(37(35-16)15-39-12-13-40(2,3)4)17-14-20(36-8-10-38-11-9-36)32-24(26(30)31)23(17)34-27(33-22)21-18(28)6-5-7-19(21)29/h5-7,14,26H,8-13,15H2,1-4H3,(H,33,34).
What are the key properties of 2-[[11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-13-morpholin-4-yl-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-[[11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-13-morpholin-4-yl-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 576.67 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-13-morpholin-4-yl-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 171630222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).