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 hydrogen

C21H26FN5 — CID 178156590

IUPAC11-(4-ethyl-2-methylpiperazin-1-yl)-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene;molecular hydrogen
SMILESCCN1CCN(C2=CC(c3ccc(F)cc3)=NC3=C=CCC=NN32)C(C)C1.[H][H]
InChIInChI=1S/C21H24FN5.H2/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;1H
InChIKeyMNFWZJXQCCFVGY-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.43
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;molecular hydrogen

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 hydrogen (PubChem CID 178156590) has the molecular formula C21H26FN5 and a molecular weight of 367.47 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 hydrogen.

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;molecular hydrogen
PubChem CID178156590
Molecular FormulaC21H26FN5
Molecular Weight367.47 g/mol
Exact Mass367.22
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;molecular hydrogen
SMILESCCN1CCN(C2=CC(c3ccc(F)cc3)=NC3=C=CCC=NN32)C(C)C1.[H][H]
InChIInChI=1S/C21H24FN5.H2/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;1H
InChIKeyMNFWZJXQCCFVGY-UHFFFAOYSA-N
XLogP3.43
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 hydrogen with MolForge

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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;molecular hydrogen?
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;molecular hydrogen (CID 178156590) 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 hydrogen.
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;molecular hydrogen?
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;molecular hydrogen is CCN1CCN(C2=CC(c3ccc(F)cc3)=NC3=C=CCC=NN32)C(C)C1.[H][H].
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;molecular hydrogen?
The InChIKey is MNFWZJXQCCFVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5.H2/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;1H.
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;molecular hydrogen?
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 hydrogen has a molecular weight of 367.47 g/mol, XLogP of 3.43, 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;molecular hydrogen is sourced from PubChem (CID 178156590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).