2-(2-piperidin-1-ylethyl)-6,11-dihydro-5H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one

C18H24N4O — CID 21485014

IUPAC2-(2-piperidin-1-ylethyl)-6,11-dihydro-5H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one
SMILESO=c1n(CCN2CCCCC2)nc2n1CCc1ccccc1C2
InChIInChI=1S/C18H24N4O/c23-18-21-11-8-15-6-2-3-7-16(15)14-17(21)19-22(18)13-12-20-9-4-1-5-10-20/h2-3,6-7H,1,4-5,8-14H2
InChIKeyRRWVABJQGRMVEX-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.68
Rot. Bonds3

About 2-(2-piperidin-1-ylethyl)-6,11-dihydro-5H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one

2-(2-piperidin-1-ylethyl)-6,11-dihydro-5H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one (PubChem CID 21485014) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-(2-piperidin-1-ylethyl)-6,11-dihydro-5H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one.

Molecular Properties

Compound Name2-(2-piperidin-1-ylethyl)-6,11-dihydro-5H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one
PubChem CID21485014
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name2-(2-piperidin-1-ylethyl)-6,11-dihydro-5H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one
SMILESO=c1n(CCN2CCCCC2)nc2n1CCc1ccccc1C2
InChIInChI=1S/C18H24N4O/c23-18-21-11-8-15-6-2-3-7-16(15)14-17(21)19-22(18)13-12-20-9-4-1-5-10-20/h2-3,6-7H,1,4-5,8-14H2
InChIKeyRRWVABJQGRMVEX-UHFFFAOYSA-N
XLogP1.68
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-piperidin-1-ylethyl)-6,11-dihydro-5H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one?
The IUPAC name of 2-(2-piperidin-1-ylethyl)-6,11-dihydro-5H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one (CID 21485014) is 2-(2-piperidin-1-ylethyl)-6,11-dihydro-5H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one.
What is the SMILES notation for 2-(2-piperidin-1-ylethyl)-6,11-dihydro-5H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one?
The canonical SMILES for 2-(2-piperidin-1-ylethyl)-6,11-dihydro-5H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one is O=c1n(CCN2CCCCC2)nc2n1CCc1ccccc1C2.
What is the InChIKey of 2-(2-piperidin-1-ylethyl)-6,11-dihydro-5H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one?
The InChIKey is RRWVABJQGRMVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c23-18-21-11-8-15-6-2-3-7-16(15)14-17(21)19-22(18)13-12-20-9-4-1-5-10-20/h2-3,6-7H,1,4-5,8-14H2.
What are the key properties of 2-(2-piperidin-1-ylethyl)-6,11-dihydro-5H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one?
2-(2-piperidin-1-ylethyl)-6,11-dihydro-5H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one has a molecular weight of 312.42 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-piperidin-1-ylethyl)-6,11-dihydro-5H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one is sourced from PubChem (CID 21485014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).