2-(2-methoxyethyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one

C14H24N4O2 — CID 86820486

IUPAC2-(2-methoxyethyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one
SMILESCOCCn1nc2n(c1=O)CCC1(CCNCC1)CC2
InChIInChI=1S/C14H24N4O2/c1-20-11-10-18-13(19)17-9-6-14(3-2-12(17)16-18)4-7-15-8-5-14/h15H,2-11H2,1H3
InChIKeyLJWPCNRMKAGKHE-UHFFFAOYSA-N
MW280.37 g/mol
LogP0.40
Rot. Bonds3

About 2-(2-methoxyethyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one

2-(2-methoxyethyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one (PubChem CID 86820486) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-(2-methoxyethyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one.

Molecular Properties

Compound Name2-(2-methoxyethyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one
PubChem CID86820486
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name2-(2-methoxyethyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one
SMILESCOCCn1nc2n(c1=O)CCC1(CCNCC1)CC2
InChIInChI=1S/C14H24N4O2/c1-20-11-10-18-13(19)17-9-6-14(3-2-12(17)16-18)4-7-15-8-5-14/h15H,2-11H2,1H3
InChIKeyLJWPCNRMKAGKHE-UHFFFAOYSA-N
XLogP0.40
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one?
The IUPAC name of 2-(2-methoxyethyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one (CID 86820486) is 2-(2-methoxyethyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one.
What is the SMILES notation for 2-(2-methoxyethyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one?
The canonical SMILES for 2-(2-methoxyethyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one is COCCn1nc2n(c1=O)CCC1(CCNCC1)CC2.
What is the InChIKey of 2-(2-methoxyethyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one?
The InChIKey is LJWPCNRMKAGKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-20-11-10-18-13(19)17-9-6-14(3-2-12(17)16-18)4-7-15-8-5-14/h15H,2-11H2,1H3.
What are the key properties of 2-(2-methoxyethyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one?
2-(2-methoxyethyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one has a molecular weight of 280.37 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one is sourced from PubChem (CID 86820486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).