3-[1-(5-fluoro-4-methoxypyrimidin-2-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C17H23FN6O — CID 137337042

IUPAC3-[1-(5-fluoro-4-methoxypyrimidin-2-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCOc1nc(N2CCC(c3nnc4n3CCCCC4)CC2)ncc1F
InChIInChI=1S/C17H23FN6O/c1-25-16-13(18)11-19-17(20-16)23-9-6-12(7-10-23)15-22-21-14-5-3-2-4-8-24(14)15/h11-12H,2-10H2,1H3
InChIKeyADPUDZBRXBYYJQ-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.33
Rot. Bonds3

About 3-[1-(5-fluoro-4-methoxypyrimidin-2-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[1-(5-fluoro-4-methoxypyrimidin-2-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 137337042) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-[1-(5-fluoro-4-methoxypyrimidin-2-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-(5-fluoro-4-methoxypyrimidin-2-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID137337042
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name3-[1-(5-fluoro-4-methoxypyrimidin-2-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCOc1nc(N2CCC(c3nnc4n3CCCCC4)CC2)ncc1F
InChIInChI=1S/C17H23FN6O/c1-25-16-13(18)11-19-17(20-16)23-9-6-12(7-10-23)15-22-21-14-5-3-2-4-8-24(14)15/h11-12H,2-10H2,1H3
InChIKeyADPUDZBRXBYYJQ-UHFFFAOYSA-N
XLogP2.33
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-fluoro-4-methoxypyrimidin-2-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[1-(5-fluoro-4-methoxypyrimidin-2-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 137337042) is 3-[1-(5-fluoro-4-methoxypyrimidin-2-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[1-(5-fluoro-4-methoxypyrimidin-2-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[1-(5-fluoro-4-methoxypyrimidin-2-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is COc1nc(N2CCC(c3nnc4n3CCCCC4)CC2)ncc1F.
What is the InChIKey of 3-[1-(5-fluoro-4-methoxypyrimidin-2-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is ADPUDZBRXBYYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-25-16-13(18)11-19-17(20-16)23-9-6-12(7-10-23)15-22-21-14-5-3-2-4-8-24(14)15/h11-12H,2-10H2,1H3.
What are the key properties of 3-[1-(5-fluoro-4-methoxypyrimidin-2-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-(5-fluoro-4-methoxypyrimidin-2-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 346.41 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-fluoro-4-methoxypyrimidin-2-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 137337042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).