(1S,5S)-3-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane

C17H25FN4 — CID 98242120

IUPAC(1S,5S)-3-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@H]2CC[C@H]1CC(N1CCN(c3cccc(F)n3)CC1)C2
InChIInChI=1S/C17H25FN4/c1-20-13-5-6-14(20)12-15(11-13)21-7-9-22(10-8-21)17-4-2-3-16(18)19-17/h2-4,13-15H,5-12H2,1H3/t13-,14-/m0/s1
InChIKeyXVTXHNWPCZFIKZ-KBPBESRZSA-N
MW304.41 g/mol
LogP1.97
Rot. Bonds2

About (1S,5S)-3-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane

(1S,5S)-3-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 98242120) has the molecular formula C17H25FN4 and a molecular weight of 304.41 g/mol. Its IUPAC name is (1S,5S)-3-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5S)-3-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID98242120
Molecular FormulaC17H25FN4
Molecular Weight304.41 g/mol
Exact Mass304.21
IUPAC Name(1S,5S)-3-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@H]2CC[C@H]1CC(N1CCN(c3cccc(F)n3)CC1)C2
InChIInChI=1S/C17H25FN4/c1-20-13-5-6-14(20)12-15(11-13)21-7-9-22(10-8-21)17-4-2-3-16(18)19-17/h2-4,13-15H,5-12H2,1H3/t13-,14-/m0/s1
InChIKeyXVTXHNWPCZFIKZ-KBPBESRZSA-N
XLogP1.97
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S,5S)-3-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

1-Methyl-4-(6-methylpyridin-2-yl)piperazine
CID 10655345
1-(6-Methylpyridin-2-yl)-4-(6-(4-phenylpiperazin-1-yl)hexyl)piperazine
CID 11604196
2-methyl-4-(4-methylpiperazin-1-yl)-6-[[(2S)-2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidine
CID 138501435
1-Benzyl-4-(6-fluoropyridin-2-yl)piperazine
CID 61228967
2,3,5-Trimethyl-6-(2-(6-(pyrrolidin-1-yl)pyridin-2-yl)ethyl)pyrazine
CID 72706473
2-Fluoro-6-(piperidin-1-yl)pyridine
CID 61228203
1-(6-Methyl-2-pyridinyl)-4-(1-propylpiperidin-4-yl)piperazine
CID 28333735
1-(6-Heptyl-2-pyridinyl)-4-methylpiperazine;hydrochloride
CID 45264105
3-Pyridin-2-yl-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
CID 134788439
1-[6-[(E)-2-phenylethenyl]-2-pyridinyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
CID 172437905
6-fluoro-N,N-di(propan-2-yl)pyridin-2-amine
CID 90999969
2,6-Bis(2,3,4,6,7,8-hexahydro-1H-pyrimido[1,2-a]pyrimidin-1-yl)pyridine
CID 102333927

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5S)-3-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane (CID 98242120) is (1S,5S)-3-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5S)-3-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5S)-3-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane is CN1[C@H]2CC[C@H]1CC(N1CCN(c3cccc(F)n3)CC1)C2.
What is the InChIKey of (1S,5S)-3-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is XVTXHNWPCZFIKZ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H25FN4/c1-20-13-5-6-14(20)12-15(11-13)21-7-9-22(10-8-21)17-4-2-3-16(18)19-17/h2-4,13-15H,5-12H2,1H3/t13-,14-/m0/s1.
What are the key properties of (1S,5S)-3-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane?
(1S,5S)-3-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 304.41 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 98242120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).