2-[[8-(2,6-difluorophenyl)-13-[4-(2-fluoroethyl)-2-methylpiperazin-1-yl]-5,11-dimethyl-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

C30H40F3N7OSi — CID 171630096

IUPAC2-[[8-(2,6-difluorophenyl)-13-[4-(2-fluoroethyl)-2-methylpiperazin-1-yl]-5,11-dimethyl-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
SMILESCc1nc(N2CCN(CCF)CC2C)cc2c1N=C(c1c(F)cccc1F)Nc1c(C)nn(COCC[Si](C)(C)C)c1-2
InChIInChI=1S/C30H40F3N7OSi/c1-19-17-38(11-10-31)12-13-39(19)25-16-22-27(20(2)34-25)35-30(26-23(32)8-7-9-24(26)33)36-28-21(3)37-40(29(22)28)18-41-14-15-42(4,5)6/h7-9,16,19H,10-15,17-18H2,1-6H3,(H,35,36)
InChIKeySVJFRCZXAUHGNP-UHFFFAOYSA-N
MW599.78 g/mol
LogP6.14
Rot. Bonds9

About 2-[[8-(2,6-difluorophenyl)-13-[4-(2-fluoroethyl)-2-methylpiperazin-1-yl]-5,11-dimethyl-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-[[8-(2,6-difluorophenyl)-13-[4-(2-fluoroethyl)-2-methylpiperazin-1-yl]-5,11-dimethyl-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 171630096) has the molecular formula C30H40F3N7OSi and a molecular weight of 599.78 g/mol. Its IUPAC name is 2-[[8-(2,6-difluorophenyl)-13-[4-(2-fluoroethyl)-2-methylpiperazin-1-yl]-5,11-dimethyl-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-[[8-(2,6-difluorophenyl)-13-[4-(2-fluoroethyl)-2-methylpiperazin-1-yl]-5,11-dimethyl-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 CID171630096
Molecular FormulaC30H40F3N7OSi
Molecular Weight599.78 g/mol
Exact Mass599.30
IUPAC Name2-[[8-(2,6-difluorophenyl)-13-[4-(2-fluoroethyl)-2-methylpiperazin-1-yl]-5,11-dimethyl-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
SMILESCc1nc(N2CCN(CCF)CC2C)cc2c1N=C(c1c(F)cccc1F)Nc1c(C)nn(COCC[Si](C)(C)C)c1-2
InChIInChI=1S/C30H40F3N7OSi/c1-19-17-38(11-10-31)12-13-39(19)25-16-22-27(20(2)34-25)35-30(26-23(32)8-7-9-24(26)33)36-28-21(3)37-40(29(22)28)18-41-14-15-42(4,5)6/h7-9,16,19H,10-15,17-18H2,1-6H3,(H,35,36)
InChIKeySVJFRCZXAUHGNP-UHFFFAOYSA-N
XLogP6.14
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.78
LogP ≤ 56.14
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'}

Analyze 2-[[8-(2,6-difluorophenyl)-13-[4-(2-fluoroethyl)-2-methylpiperazin-1-yl]-5,11-dimethyl-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 with MolForge

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Related Compounds

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
8-(2,6-difluorophenyl)-13-[4-(2-fluoroethyl)piperazin-1-yl]-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene
CID 171630428
8-(2,6-difluorophenyl)-5,11-dimethyl-13-(4-methylsulfinylpiperazin-1-yl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,8,10,12-hexaene
CID 171630343
2-[[3-bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 123828522
2-[[9-bromo-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-3-chloro-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
CID 171757787
2-[[3-bromo-5-(2,6-difluorophenyl)-7-fluoro-4,5-dihydropyrazolo[4,3-c]isoquinolin-2-yl]methoxy]ethyl-trimethylsilane
CID 123493003
trimethyl-[2-[[3-methyl-5-[5-[(3R)-3-methylmorpholin-4-yl]-7-(2H-triazol-4-yl)-[1,2]thiazolo[4,5-b]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl]silane
CID 175910779
5-(2,6-difluorophenyl)-3-(piperidin-4-ylamino)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carbonitrile
CID 142764704
3-chloro-2-fluoro-6-[4-(2-methoxyethyl)-2-methylpiperazin-1-yl]pyridin-4-amine
CID 139391098
(4aS)-3-(2-fluoroethyl)-8-methyl-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine
CID 87324005
2-[[3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxyindazol-2-yl]methoxy]ethyl-trimethylsilane
CID 90398222
4-[4-amino-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-chloro-2-(difluoromethyl)pyridin-3-amine
CID 171630055

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(2,6-difluorophenyl)-13-[4-(2-fluoroethyl)-2-methylpiperazin-1-yl]-5,11-dimethyl-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-[[8-(2,6-difluorophenyl)-13-[4-(2-fluoroethyl)-2-methylpiperazin-1-yl]-5,11-dimethyl-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 171630096) is 2-[[8-(2,6-difluorophenyl)-13-[4-(2-fluoroethyl)-2-methylpiperazin-1-yl]-5,11-dimethyl-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-[[8-(2,6-difluorophenyl)-13-[4-(2-fluoroethyl)-2-methylpiperazin-1-yl]-5,11-dimethyl-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-[[8-(2,6-difluorophenyl)-13-[4-(2-fluoroethyl)-2-methylpiperazin-1-yl]-5,11-dimethyl-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 Cc1nc(N2CCN(CCF)CC2C)cc2c1N=C(c1c(F)cccc1F)Nc1c(C)nn(COCC[Si](C)(C)C)c1-2.
What is the InChIKey of 2-[[8-(2,6-difluorophenyl)-13-[4-(2-fluoroethyl)-2-methylpiperazin-1-yl]-5,11-dimethyl-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 SVJFRCZXAUHGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3N7OSi/c1-19-17-38(11-10-31)12-13-39(19)25-16-22-27(20(2)34-25)35-30(26-23(32)8-7-9-24(26)33)36-28-21(3)37-40(29(22)28)18-41-14-15-42(4,5)6/h7-9,16,19H,10-15,17-18H2,1-6H3,(H,35,36).
What are the key properties of 2-[[8-(2,6-difluorophenyl)-13-[4-(2-fluoroethyl)-2-methylpiperazin-1-yl]-5,11-dimethyl-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-[[8-(2,6-difluorophenyl)-13-[4-(2-fluoroethyl)-2-methylpiperazin-1-yl]-5,11-dimethyl-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 599.78 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(2,6-difluorophenyl)-13-[4-(2-fluoroethyl)-2-methylpiperazin-1-yl]-5,11-dimethyl-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 171630096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).