7-[[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]azepan-2-one

C20H29N7O — CID 126922222

IUPAC7-[[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]azepan-2-one
SMILESCN(CC1CCCCC(=O)N1)C1CN(c2ccc3nnc(C4CCC4)n3n2)C1
InChIInChI=1S/C20H29N7O/c1-25(11-15-7-2-3-8-19(28)21-15)16-12-26(13-16)18-10-9-17-22-23-20(27(17)24-18)14-5-4-6-14/h9-10,14-16H,2-8,11-13H2,1H3,(H,21,28)
InChIKeyQLIRWEYQNGRRMF-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.57
Rot. Bonds5

About 7-[[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]azepan-2-one

7-[[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]azepan-2-one (PubChem CID 126922222) has the molecular formula C20H29N7O and a molecular weight of 383.50 g/mol. Its IUPAC name is 7-[[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]azepan-2-one.

Molecular Properties

Compound Name7-[[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]azepan-2-one
PubChem CID126922222
Molecular FormulaC20H29N7O
Molecular Weight383.50 g/mol
Exact Mass383.24
IUPAC Name7-[[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]azepan-2-one
SMILESCN(CC1CCCCC(=O)N1)C1CN(c2ccc3nnc(C4CCC4)n3n2)C1
InChIInChI=1S/C20H29N7O/c1-25(11-15-7-2-3-8-19(28)21-15)16-12-26(13-16)18-10-9-17-22-23-20(27(17)24-18)14-5-4-6-14/h9-10,14-16H,2-8,11-13H2,1H3,(H,21,28)
InChIKeyQLIRWEYQNGRRMF-UHFFFAOYSA-N
XLogP1.57
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(cyclobutylmethyl)-1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-methylazetidin-3-amine
CID 126922316
N-[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-methylethanesulfonamide
CID 134161090
6-[[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-1-methylpiperidin-2-one
CID 126921814
1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-methyl-N-(oxolan-2-ylmethyl)azetidin-3-amine
CID 126922324
N-[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-methylcyclopentanecarboxamide
CID 126922102
3-[2-[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]ethyl]-6-methylpyrimidin-4-one
CID 126922244
N-[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-methylpyrimidin-2-amine
CID 126922171
3-[[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]-1-methylpyrazin-2-one
CID 126922232
1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]azetidin-3-amine
CID 126922271
N-[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N,5-dimethyl-1,3,4-thiadiazol-2-amine
CID 126922204
1-[3-[[[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]piperidin-1-yl]ethanone
CID 126921884
1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-methyl-N-(pyrimidin-2-ylmethyl)azetidin-3-amine
CID 126921842

Frequently Asked Questions

What is the IUPAC name of 7-[[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]azepan-2-one?
The IUPAC name of 7-[[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]azepan-2-one (CID 126922222) is 7-[[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]azepan-2-one.
What is the SMILES notation for 7-[[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]azepan-2-one?
The canonical SMILES for 7-[[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]azepan-2-one is CN(CC1CCCCC(=O)N1)C1CN(c2ccc3nnc(C4CCC4)n3n2)C1.
What is the InChIKey of 7-[[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]azepan-2-one?
The InChIKey is QLIRWEYQNGRRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O/c1-25(11-15-7-2-3-8-19(28)21-15)16-12-26(13-16)18-10-9-17-22-23-20(27(17)24-18)14-5-4-6-14/h9-10,14-16H,2-8,11-13H2,1H3,(H,21,28).
What are the key properties of 7-[[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]azepan-2-one?
7-[[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]azepan-2-one has a molecular weight of 383.50 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]methyl]azepan-2-one is sourced from PubChem (CID 126922222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).