11-(4-ethyl-2-methylpiperazin-1-yl)-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene

C21H24FN5 — CID 178156591

IUPAC11-(4-ethyl-2-methylpiperazin-1-yl)-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene
SMILESCCN1CCN(C2=CC(c3ccc(F)cc3)=NC3=C=CCC=NN32)C(C)C1
InChIInChI=1S/C21H24FN5/c1-3-25-12-13-26(16(2)15-25)21-14-19(17-7-9-18(22)10-8-17)24-20-6-4-5-11-23-27(20)21/h4,7-11,14,16H,3,5,12-13,15H2,1-2H3
InChIKeySHQDRCJMFNRQNM-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.18
Rot. Bonds3

About 11-(4-ethyl-2-methylpiperazin-1-yl)-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene

11-(4-ethyl-2-methylpiperazin-1-yl)-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene (PubChem CID 178156591) has the molecular formula C21H24FN5 and a molecular weight of 365.46 g/mol. Its IUPAC name is 11-(4-ethyl-2-methylpiperazin-1-yl)-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene.

Molecular Properties

Compound Name11-(4-ethyl-2-methylpiperazin-1-yl)-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene
PubChem CID178156591
Molecular FormulaC21H24FN5
Molecular Weight365.46 g/mol
Exact Mass365.20
IUPAC Name11-(4-ethyl-2-methylpiperazin-1-yl)-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene
SMILESCCN1CCN(C2=CC(c3ccc(F)cc3)=NC3=C=CCC=NN32)C(C)C1
InChIInChI=1S/C21H24FN5/c1-3-25-12-13-26(16(2)15-25)21-14-19(17-7-9-18(22)10-8-17)24-20-6-4-5-11-23-27(20)21/h4,7-11,14,16H,3,5,12-13,15H2,1-2H3
InChIKeySHQDRCJMFNRQNM-UHFFFAOYSA-N
XLogP3.18
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(4-ethyl-2-methylpiperazin-1-yl)-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene?
The IUPAC name of 11-(4-ethyl-2-methylpiperazin-1-yl)-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene (CID 178156591) is 11-(4-ethyl-2-methylpiperazin-1-yl)-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene.
What is the SMILES notation for 11-(4-ethyl-2-methylpiperazin-1-yl)-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene?
The canonical SMILES for 11-(4-ethyl-2-methylpiperazin-1-yl)-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene is CCN1CCN(C2=CC(c3ccc(F)cc3)=NC3=C=CCC=NN32)C(C)C1.
What is the InChIKey of 11-(4-ethyl-2-methylpiperazin-1-yl)-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene?
The InChIKey is SHQDRCJMFNRQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5/c1-3-25-12-13-26(16(2)15-25)21-14-19(17-7-9-18(22)10-8-17)24-20-6-4-5-11-23-27(20)21/h4,7-11,14,16H,3,5,12-13,15H2,1-2H3.
What are the key properties of 11-(4-ethyl-2-methylpiperazin-1-yl)-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene?
11-(4-ethyl-2-methylpiperazin-1-yl)-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene has a molecular weight of 365.46 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-ethyl-2-methylpiperazin-1-yl)-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene is sourced from PubChem (CID 178156591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).