7-(4-methylpiperazin-1-yl)-12-(trifluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C14H14F3N7 — CID 71548031

IUPAC7-(4-methylpiperazin-1-yl)-12-(trifluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCN1CCN(c2nc3ncc(C(F)(F)F)cc3n3cnnc23)CC1
InChIInChI=1S/C14H14F3N7/c1-22-2-4-23(5-3-22)12-13-21-19-8-24(13)10-6-9(14(15,16)17)7-18-11(10)20-12/h6-8H,2-5H2,1H3
InChIKeyQYLPXOBUJFBVNW-UHFFFAOYSA-N
MW337.31 g/mol
LogP1.44
Rot. Bonds1

About 7-(4-methylpiperazin-1-yl)-12-(trifluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

7-(4-methylpiperazin-1-yl)-12-(trifluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 71548031) has the molecular formula C14H14F3N7 and a molecular weight of 337.31 g/mol. Its IUPAC name is 7-(4-methylpiperazin-1-yl)-12-(trifluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name7-(4-methylpiperazin-1-yl)-12-(trifluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID71548031
Molecular FormulaC14H14F3N7
Molecular Weight337.31 g/mol
Exact Mass337.13
IUPAC Name7-(4-methylpiperazin-1-yl)-12-(trifluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCN1CCN(c2nc3ncc(C(F)(F)F)cc3n3cnnc23)CC1
InChIInChI=1S/C14H14F3N7/c1-22-2-4-23(5-3-22)12-13-21-19-8-24(13)10-6-9(14(15,16)17)7-18-11(10)20-12/h6-8H,2-5H2,1H3
InChIKeyQYLPXOBUJFBVNW-UHFFFAOYSA-N
XLogP1.44
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(4-methylpiperazin-1-yl)-12-(trifluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylpiperazin-1-yl)-12-(trifluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 7-(4-methylpiperazin-1-yl)-12-(trifluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 71548031) is 7-(4-methylpiperazin-1-yl)-12-(trifluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 7-(4-methylpiperazin-1-yl)-12-(trifluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 7-(4-methylpiperazin-1-yl)-12-(trifluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is CN1CCN(c2nc3ncc(C(F)(F)F)cc3n3cnnc23)CC1.
What is the InChIKey of 7-(4-methylpiperazin-1-yl)-12-(trifluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is QYLPXOBUJFBVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N7/c1-22-2-4-23(5-3-22)12-13-21-19-8-24(13)10-6-9(14(15,16)17)7-18-11(10)20-12/h6-8H,2-5H2,1H3.
What are the key properties of 7-(4-methylpiperazin-1-yl)-12-(trifluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
7-(4-methylpiperazin-1-yl)-12-(trifluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 337.31 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylpiperazin-1-yl)-12-(trifluoromethyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 71548031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).