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

C21H24FN5 — CID 178156430

IUPAC1-[9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaen-11-yl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(C2=CC(c3ccc(F)cc3)=NC3=C=CCC=NN32)CC1
InChIInChI=1S/C21H24FN5/c1-25(2)18-10-13-26(14-11-18)21-15-19(16-6-8-17(22)9-7-16)24-20-5-3-4-12-23-27(20)21/h3,6-9,12,15,18H,4,10-11,13-14H2,1-2H3
InChIKeyXGGIOXVXFXZJOF-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.18
Rot. Bonds3

About 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

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 (PubChem CID 178156430) has the molecular formula C21H24FN5 and a molecular weight of 365.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaen-11-yl]-N,N-dimethylpiperidin-4-amine
PubChem CID178156430
Molecular FormulaC21H24FN5
Molecular Weight365.46 g/mol
Exact Mass365.20
IUPAC Name1-[9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaen-11-yl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(C2=CC(c3ccc(F)cc3)=NC3=C=CCC=NN32)CC1
InChIInChI=1S/C21H24FN5/c1-25(2)18-10-13-26(14-11-18)21-15-19(16-6-8-17(22)9-7-16)24-20-5-3-4-12-23-27(20)21/h3,6-9,12,15,18H,4,10-11,13-14H2,1-2H3
InChIKeyXGGIOXVXFXZJOF-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

Analyze 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 with MolForge

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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-[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
1-[3-[(Z)-butylideneamino]-6-(4-fluorophenyl)-2-methylidenepyrimidin-4-yl]pyrrolidin-3-amine
CID 178156462
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
9-(4-Fluorophenyl)-11-piperidin-1-yl-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene
CID 178156632
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C1CCN(C2=CC(c3ccc(F)cc3)=NC3=C=CCC=NN32)CC1.
What is the InChIKey of 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?
The InChIKey is XGGIOXVXFXZJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5/c1-25(2)18-10-13-26(14-11-18)21-15-19(16-6-8-17(22)9-7-16)24-20-5-3-4-12-23-27(20)21/h3,6-9,12,15,18H,4,10-11,13-14H2,1-2H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 178156430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).