(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'}

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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).