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

C19H19FN4 — CID 178156632

IUPAC9-(4-fluorophenyl)-11-piperidin-1-yl-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene
SMILESFc1ccc(C2=NC3=C=CCC=NN3C(N3CCCCC3)=C2)cc1
InChIInChI=1S/C19H19FN4/c20-16-9-7-15(8-10-16)17-14-19(23-12-4-1-5-13-23)24-18(22-17)6-2-3-11-21-24/h2,7-11,14H,1,3-5,12-13H2
InChIKeyDBXVFVRQWJSSPZ-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.64
Rot. Bonds2

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

9-(4-fluorophenyl)-11-piperidin-1-yl-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene (PubChem CID 178156632) has the molecular formula C19H19FN4 and a molecular weight of 322.39 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-11-piperidin-1-yl-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene.

Molecular Properties

Compound Name9-(4-fluorophenyl)-11-piperidin-1-yl-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene
PubChem CID178156632
Molecular FormulaC19H19FN4
Molecular Weight322.39 g/mol
Exact Mass322.16
IUPAC Name9-(4-fluorophenyl)-11-piperidin-1-yl-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene
SMILESFc1ccc(C2=NC3=C=CCC=NN3C(N3CCCCC3)=C2)cc1
InChIInChI=1S/C19H19FN4/c20-16-9-7-15(8-10-16)17-14-19(23-12-4-1-5-13-23)24-18(22-17)6-2-3-11-21-24/h2,7-11,14H,1,3-5,12-13H2
InChIKeyDBXVFVRQWJSSPZ-UHFFFAOYSA-N
XLogP3.64
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-Chloro-1-ethyl-6-(2-fluorophenyl)-2,4-dihydroimidazo[4,5-g][2,3]benzodiazepine
CID 150844643
2-Chloro-8-methyl-4-(4-methylpiperidin-1-yl)-3-(2,4,6-trifluorophenyl)-8,9-dihydropyrimido[1,2-b]diazepine
CID 163584384
2-ethyl-6-methylidene-1-propyl-8-[2-(3,4,5-trifluorophenyl)ethyl]-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidine
CID 169839729
(Z)-N-[4-(4-fluorophenyl)-2-methylidene-6-piperazin-1-ylpyrimidin-1-yl]pentan-1-imine
CID 178156374
(Z)-N-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-(4-fluorophenyl)-2-methylidenepyrimidin-1-yl]butan-1-imine
CID 178156392
1-[9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaen-11-yl]-N,N-dimethylpiperidin-4-amine
CID 178156430
1-[2-(4-Fluorophenyl)-10-methyl-8,9-dihydropyrimido[1,2-b]diazepin-4-yl]piperidin-4-one
CID 178156444
2-(4-Fluorophenyl)-10-methyl-4-(1-propan-2-ylpiperidin-4-yl)-8,9-dihydropyrimido[1,2-b]diazepine
CID 178156451
11-Cyclohexyl-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene
CID 178156473
1-[3-[(Z)-butylideneamino]-6-(4-fluorophenyl)-2-methylidenepyrimidin-4-yl]-4-methylpiperidin-4-ol
CID 178156498
N'-ethyl-N'-[(Z,4E)-4-(4-fluorophenyl)-1-(methylideneamino)-4-[(2-methylpiperidin-1-yl)methylimino]but-1-enyl]-N,N-dimethylethane-1,2-diamine
CID 142990804
N-[(2E)-2-(2,3-dibromobutylidene)-5-(4-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-1-yl]methanimine
CID 143059536

Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-11-piperidin-1-yl-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene?
The IUPAC name of 9-(4-fluorophenyl)-11-piperidin-1-yl-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene (CID 178156632) is 9-(4-fluorophenyl)-11-piperidin-1-yl-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene.
What is the SMILES notation for 9-(4-fluorophenyl)-11-piperidin-1-yl-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene?
The canonical SMILES for 9-(4-fluorophenyl)-11-piperidin-1-yl-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene is Fc1ccc(C2=NC3=C=CCC=NN3C(N3CCCCC3)=C2)cc1.
What is the InChIKey of 9-(4-fluorophenyl)-11-piperidin-1-yl-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene?
The InChIKey is DBXVFVRQWJSSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4/c20-16-9-7-15(8-10-16)17-14-19(23-12-4-1-5-13-23)24-18(22-17)6-2-3-11-21-24/h2,7-11,14H,1,3-5,12-13H2.
What are the key properties of 9-(4-fluorophenyl)-11-piperidin-1-yl-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene?
9-(4-fluorophenyl)-11-piperidin-1-yl-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene has a molecular weight of 322.39 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-11-piperidin-1-yl-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene is sourced from PubChem (CID 178156632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).