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

C21H26N4O — CID 56892511

IUPAC3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc2oc(CN3CCC(c4nnc5n4CCCCC5)CC3)cc2c1
InChIInChI=1S/C21H26N4O/c1-2-8-20-22-23-21(25(20)11-5-1)16-9-12-24(13-10-16)15-18-14-17-6-3-4-7-19(17)26-18/h3-4,6-7,14,16H,1-2,5,8-13,15H2
InChIKeyUAAKDMCVUWLXOS-UHFFFAOYSA-N
MW350.47 g/mol
LogP4.13
Rot. Bonds3

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

3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 56892511) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID56892511
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc2oc(CN3CCC(c4nnc5n4CCCCC5)CC3)cc2c1
InChIInChI=1S/C21H26N4O/c1-2-8-20-22-23-21(25(20)11-5-1)16-9-12-24(13-10-16)15-18-14-17-6-3-4-7-19(17)26-18/h3-4,6-7,14,16H,1-2,5,8-13,15H2
InChIKeyUAAKDMCVUWLXOS-UHFFFAOYSA-N
XLogP4.13
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-benzofuran-2-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-benzofuran-2-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 56892511) is 3-[1-(1-benzofuran-2-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-benzofuran-2-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-benzofuran-2-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1ccc2oc(CN3CCC(c4nnc5n4CCCCC5)CC3)cc2c1.
What is the InChIKey of 3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is UAAKDMCVUWLXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-2-8-20-22-23-21(25(20)11-5-1)16-9-12-24(13-10-16)15-18-14-17-6-3-4-7-19(17)26-18/h3-4,6-7,14,16H,1-2,5,8-13,15H2.
What are the key properties of 3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 350.47 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 56892511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).