3-[(3-fluoro-2-pyridinyl)methyl]-6-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane

C17H19FN4 — CID 172893694

IUPAC3-[(3-fluoro-2-pyridinyl)methyl]-6-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESFc1cccnc1CN1CC2CC(C1)N2Cc1cccnc1
InChIInChI=1S/C17H19FN4/c18-16-4-2-6-20-17(16)12-21-10-14-7-15(11-21)22(14)9-13-3-1-5-19-8-13/h1-6,8,14-15H,7,9-12H2
InChIKeyBADRHLQSJPJQHO-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.07
Rot. Bonds4

About 3-[(3-fluoro-2-pyridinyl)methyl]-6-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane

3-[(3-fluoro-2-pyridinyl)methyl]-6-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 172893694) has the molecular formula C17H19FN4 and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-[(3-fluoro-2-pyridinyl)methyl]-6-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-[(3-fluoro-2-pyridinyl)methyl]-6-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID172893694
Molecular FormulaC17H19FN4
Molecular Weight298.36 g/mol
Exact Mass298.16
IUPAC Name3-[(3-fluoro-2-pyridinyl)methyl]-6-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESFc1cccnc1CN1CC2CC(C1)N2Cc1cccnc1
InChIInChI=1S/C17H19FN4/c18-16-4-2-6-20-17(16)12-21-10-14-7-15(11-21)22(14)9-13-3-1-5-19-8-13/h1-6,8,14-15H,7,9-12H2
InChIKeyBADRHLQSJPJQHO-UHFFFAOYSA-N
XLogP2.07
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3-fluoro-2-pyridinyl)methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 175649871
4-[[3-[(3-fluoro-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 172893719
6-[(3-fluoro-2-pyridinyl)methyl]-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 175649716
3-methyl-8-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octane
CID 175732632
8-(pyridin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61233276
6-[3-[(3-fluoro-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 172906379
6-[(3-fluoro-2-pyridinyl)methyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane
CID 172881443
9-(pyridin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62712920
7-[3-[(3-fluoro-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine
CID 172893840
2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131662432
6-benzyl-3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 172906024
3-[(3-tert-butylazetidin-1-yl)methyl]pyridine
CID 164785326

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-2-pyridinyl)methyl]-6-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-[(3-fluoro-2-pyridinyl)methyl]-6-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane (CID 172893694) is 3-[(3-fluoro-2-pyridinyl)methyl]-6-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-[(3-fluoro-2-pyridinyl)methyl]-6-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-[(3-fluoro-2-pyridinyl)methyl]-6-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane is Fc1cccnc1CN1CC2CC(C1)N2Cc1cccnc1.
What is the InChIKey of 3-[(3-fluoro-2-pyridinyl)methyl]-6-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is BADRHLQSJPJQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4/c18-16-4-2-6-20-17(16)12-21-10-14-7-15(11-21)22(14)9-13-3-1-5-19-8-13/h1-6,8,14-15H,7,9-12H2.
What are the key properties of 3-[(3-fluoro-2-pyridinyl)methyl]-6-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane?
3-[(3-fluoro-2-pyridinyl)methyl]-6-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 298.36 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-2-pyridinyl)methyl]-6-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 172893694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).