4-(2-fluoroethoxy)-13-methyl-11-phenyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C22H22FN5OS — CID 11676192

IUPAC4-(2-fluoroethoxy)-13-methyl-11-phenyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cc(-c2ccccc2)nc2sc3c(N4CCNCC4)nc(OCCF)nc3c12
InChIInChI=1S/C22H22FN5OS/c1-14-13-16(15-5-3-2-4-6-15)25-21-17(14)18-19(30-21)20(28-10-8-24-9-11-28)27-22(26-18)29-12-7-23/h2-6,13,24H,7-12H2,1H3
InChIKeyTTXUIOSRLNNYEK-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.97
Rot. Bonds5

About 4-(2-fluoroethoxy)-13-methyl-11-phenyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4-(2-fluoroethoxy)-13-methyl-11-phenyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 11676192) has the molecular formula C22H22FN5OS and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-(2-fluoroethoxy)-13-methyl-11-phenyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-(2-fluoroethoxy)-13-methyl-11-phenyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID11676192
Molecular FormulaC22H22FN5OS
Molecular Weight423.52 g/mol
Exact Mass423.15
IUPAC Name4-(2-fluoroethoxy)-13-methyl-11-phenyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cc(-c2ccccc2)nc2sc3c(N4CCNCC4)nc(OCCF)nc3c12
InChIInChI=1S/C22H22FN5OS/c1-14-13-16(15-5-3-2-4-6-15)25-21-17(14)18-19(30-21)20(28-10-8-24-9-11-28)27-22(26-18)29-12-7-23/h2-6,13,24H,7-12H2,1H3
InChIKeyTTXUIOSRLNNYEK-UHFFFAOYSA-N
XLogP3.97
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(2-fluoroethoxy)-13-methyl-11-phenyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethoxy)-13-methyl-11-phenyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4-(2-fluoroethoxy)-13-methyl-11-phenyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 11676192) is 4-(2-fluoroethoxy)-13-methyl-11-phenyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4-(2-fluoroethoxy)-13-methyl-11-phenyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4-(2-fluoroethoxy)-13-methyl-11-phenyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1cc(-c2ccccc2)nc2sc3c(N4CCNCC4)nc(OCCF)nc3c12.
What is the InChIKey of 4-(2-fluoroethoxy)-13-methyl-11-phenyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is TTXUIOSRLNNYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5OS/c1-14-13-16(15-5-3-2-4-6-15)25-21-17(14)18-19(30-21)20(28-10-8-24-9-11-28)27-22(26-18)29-12-7-23/h2-6,13,24H,7-12H2,1H3.
What are the key properties of 4-(2-fluoroethoxy)-13-methyl-11-phenyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4-(2-fluoroethoxy)-13-methyl-11-phenyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 423.52 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethoxy)-13-methyl-11-phenyl-6-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 11676192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).