3-(6-fluoro-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane

C13H18FN3 — CID 68700246

IUPAC3-(6-fluoro-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
SMILESCN1C2CCCC1CN(c1ccc(F)nc1)C2
InChIInChI=1S/C13H18FN3/c1-16-11-3-2-4-12(16)9-17(8-11)10-5-6-13(14)15-7-10/h5-7,11-12H,2-4,8-9H2,1H3
InChIKeyDVGWHWXTWSJJPI-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.89
Rot. Bonds1

About 3-(6-fluoro-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane

3-(6-fluoro-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane (PubChem CID 68700246) has the molecular formula C13H18FN3 and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-(6-fluoro-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(6-fluoro-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
PubChem CID68700246
Molecular FormulaC13H18FN3
Molecular Weight235.31 g/mol
Exact Mass235.15
IUPAC Name3-(6-fluoro-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
SMILESCN1C2CCCC1CN(c1ccc(F)nc1)C2
InChIInChI=1S/C13H18FN3/c1-16-11-3-2-4-12(16)9-17(8-11)10-5-6-13(14)15-7-10/h5-7,11-12H,2-4,8-9H2,1H3
InChIKeyDVGWHWXTWSJJPI-UHFFFAOYSA-N
XLogP1.89
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(6-fluoro-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-(6-fluoro-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane (CID 68700246) is 3-(6-fluoro-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(6-fluoro-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(6-fluoro-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane is CN1C2CCCC1CN(c1ccc(F)nc1)C2.
What is the InChIKey of 3-(6-fluoro-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
The InChIKey is DVGWHWXTWSJJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3/c1-16-11-3-2-4-12(16)9-17(8-11)10-5-6-13(14)15-7-10/h5-7,11-12H,2-4,8-9H2,1H3.
What are the key properties of 3-(6-fluoro-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
3-(6-fluoro-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane has a molecular weight of 235.31 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 68700246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).