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

C20H26N4O2 — CID 50958289

IUPAC3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1cc(CN2CCC(c3nnc4n3CCCCC4)CC2)c2c(c1)OCO2
InChIInChI=1S/C20H26N4O2/c1-2-7-18-21-22-20(24(18)10-3-1)15-8-11-23(12-9-15)13-16-5-4-6-17-19(16)26-14-25-17/h4-6,15H,1-3,7-14H2
InChIKeyIULMFLGLRNOITC-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.11
Rot. Bonds3

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

3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 50958289) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID50958289
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1cc(CN2CCC(c3nnc4n3CCCCC4)CC2)c2c(c1)OCO2
InChIInChI=1S/C20H26N4O2/c1-2-7-18-21-22-20(24(18)10-3-1)15-8-11-23(12-9-15)13-16-5-4-6-17-19(16)26-14-25-17/h4-6,15H,1-3,7-14H2
InChIKeyIULMFLGLRNOITC-UHFFFAOYSA-N
XLogP3.11
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 50958289) is 3-[1-(1,3-benzodioxol-4-ylmethyl)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-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1cc(CN2CCC(c3nnc4n3CCCCC4)CC2)c2c(c1)OCO2.
What is the InChIKey of 3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is IULMFLGLRNOITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-2-7-18-21-22-20(24(18)10-3-1)15-8-11-23(12-9-15)13-16-5-4-6-17-19(16)26-14-25-17/h4-6,15H,1-3,7-14H2.
What are the key properties of 3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 354.45 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 50958289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).