2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone

C18H24N6O2 — CID 118789179

IUPAC2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
SMILESO=C(CN1CCOCC1)N1CCc2nnc(Cc3cccnc3)n2CC1
InChIInChI=1S/C18H24N6O2/c25-18(14-22-8-10-26-11-9-22)23-5-3-16-20-21-17(24(16)7-6-23)12-15-2-1-4-19-13-15/h1-2,4,13H,3,5-12,14H2
InChIKeyGQPAQJTZROAJHJ-UHFFFAOYSA-N
MW356.43 g/mol
LogP-0.02
Rot. Bonds4

About 2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone

2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone (PubChem CID 118789179) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone.

Molecular Properties

Compound Name2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
PubChem CID118789179
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
SMILESO=C(CN1CCOCC1)N1CCc2nnc(Cc3cccnc3)n2CC1
InChIInChI=1S/C18H24N6O2/c25-18(14-22-8-10-26-11-9-22)23-5-3-16-20-21-17(24(16)7-6-23)12-15-2-1-4-19-13-15/h1-2,4,13H,3,5-12,14H2
InChIKeyGQPAQJTZROAJHJ-UHFFFAOYSA-N
XLogP-0.02
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone with MolForge

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Related Compounds

(3R)-3-pyrazol-1-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one
CID 97143512
7-[[(3R)-oxolan-3-yl]methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 95715174
7-(oxolan-3-ylmethyl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 56901733
(2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 70756393
2-morpholin-4-yl-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone
CID 55824192
methyl 4-[[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-1H-pyrazole-5-carboxylate
CID 56909198
[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methanol
CID 97405384
1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 128997041
N-[[7-[2-(2-chlorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
CID 42163720
3-[[4-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
CID 154801740
3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 96611557
1-[4-(1-benzyl-3-pyridin-3-ylpyrazole-4-carbonyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 24675770

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The IUPAC name of 2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone (CID 118789179) is 2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone.
What is the SMILES notation for 2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The canonical SMILES for 2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone is O=C(CN1CCOCC1)N1CCc2nnc(Cc3cccnc3)n2CC1.
What is the InChIKey of 2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The InChIKey is GQPAQJTZROAJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c25-18(14-22-8-10-26-11-9-22)23-5-3-16-20-21-17(24(16)7-6-23)12-15-2-1-4-19-13-15/h1-2,4,13H,3,5-12,14H2.
What are the key properties of 2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone has a molecular weight of 356.43 g/mol, XLogP of -0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone is sourced from PubChem (CID 118789179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).