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

C20H20FN3 — CID 178156473

IUPAC11-cyclohexyl-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene
SMILESFc1ccc(C2=NC3=C=CCC=NN3C(C3CCCCC3)=C2)cc1
InChIInChI=1S/C20H20FN3/c21-17-11-9-15(10-12-17)18-14-19(16-6-2-1-3-7-16)24-20(23-18)8-4-5-13-22-24/h4,9-14,16H,1-3,5-7H2
InChIKeyBMQKLDLKHHRXPN-UHFFFAOYSA-N
MW321.40 g/mol
LogP4.78
Rot. Bonds2

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

11-cyclohexyl-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene (PubChem CID 178156473) has the molecular formula C20H20FN3 and a molecular weight of 321.40 g/mol. Its IUPAC name is 11-cyclohexyl-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene.

Molecular Properties

Compound Name11-cyclohexyl-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene
PubChem CID178156473
Molecular FormulaC20H20FN3
Molecular Weight321.40 g/mol
Exact Mass321.16
IUPAC Name11-cyclohexyl-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene
SMILESFc1ccc(C2=NC3=C=CCC=NN3C(C3CCCCC3)=C2)cc1
InChIInChI=1S/C20H20FN3/c21-17-11-9-15(10-12-17)18-14-19(16-6-2-1-3-7-16)24-20(23-18)8-4-5-13-22-24/h4,9-14,16H,1-3,5-7H2
InChIKeyBMQKLDLKHHRXPN-UHFFFAOYSA-N
XLogP4.78
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-cyclohexyl-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene?
The IUPAC name of 11-cyclohexyl-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene (CID 178156473) is 11-cyclohexyl-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene.
What is the SMILES notation for 11-cyclohexyl-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene?
The canonical SMILES for 11-cyclohexyl-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene is Fc1ccc(C2=NC3=C=CCC=NN3C(C3CCCCC3)=C2)cc1.
What is the InChIKey of 11-cyclohexyl-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene?
The InChIKey is BMQKLDLKHHRXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3/c21-17-11-9-15(10-12-17)18-14-19(16-6-2-1-3-7-16)24-20(23-18)8-4-5-13-22-24/h4,9-14,16H,1-3,5-7H2.
What are the key properties of 11-cyclohexyl-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene?
11-cyclohexyl-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene has a molecular weight of 321.40 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclohexyl-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene is sourced from PubChem (CID 178156473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).