3-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]azepan-2-one

C18H28N4O2 — CID 126927955

IUPAC3-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]azepan-2-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CN(C3CCCCNC3=O)C2)n1
InChIInChI=1S/C18H28N4O2/c1-18(2,3)15-7-8-16(23)22(20-15)12-13-10-21(11-13)14-6-4-5-9-19-17(14)24/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,19,24)
InChIKeyANTFWZGMAPWDQZ-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.14
Rot. Bonds3

About 3-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]azepan-2-one

3-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]azepan-2-one (PubChem CID 126927955) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]azepan-2-one.

Molecular Properties

Compound Name3-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]azepan-2-one
PubChem CID126927955
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name3-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]azepan-2-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CN(C3CCCCNC3=O)C2)n1
InChIInChI=1S/C18H28N4O2/c1-18(2,3)15-7-8-16(23)22(20-15)12-13-10-21(11-13)14-6-4-5-9-19-17(14)24/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,19,24)
InChIKeyANTFWZGMAPWDQZ-UHFFFAOYSA-N
XLogP1.14
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-tert-butyl-2-[[1-(2-hydroxycyclohexyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126928030
6-tert-butyl-2-(cyclopropylmethyl)pyridazin-3-one
CID 126857323
6-tert-butyl-2-[[1-(2-pyrrolidin-1-ylethyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927754
6-tert-butyl-2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927631
3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]-N-cyclopentylazetidine-1-carboxamide
CID 126927651
3-[3-(triazol-1-ylmethyl)azetidin-1-yl]azepan-2-one
CID 126856843
6-tert-butyl-2-[[1-[(3,5-difluorophenyl)methyl]azetidin-3-yl]methyl]pyridazin-3-one
CID 126928040
6-tert-butyl-2-[[1-[(5-oxopyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]pyridazin-3-one
CID 126862544
6-tert-butyl-2-[[1-[(1-hydroxycyclobutyl)methyl]azetidin-3-yl]methyl]pyridazin-3-one
CID 126928028
6-tert-butyl-2-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl]methyl]pyridazin-3-one
CID 126927933
6-tert-butyl-2-[[1-(2-morpholin-4-ylethyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927752
6-tert-butyl-2-[[1-[(1-methyl-6-oxopyrimidin-2-yl)methyl]azetidin-3-yl]methyl]pyridazin-3-one
CID 126927851

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]azepan-2-one?
The IUPAC name of 3-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]azepan-2-one (CID 126927955) is 3-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]azepan-2-one.
What is the SMILES notation for 3-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]azepan-2-one?
The canonical SMILES for 3-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]azepan-2-one is CC(C)(C)c1ccc(=O)n(CC2CN(C3CCCCNC3=O)C2)n1.
What is the InChIKey of 3-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]azepan-2-one?
The InChIKey is ANTFWZGMAPWDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-18(2,3)15-7-8-16(23)22(20-15)12-13-10-21(11-13)14-6-4-5-9-19-17(14)24/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,19,24).
What are the key properties of 3-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]azepan-2-one?
3-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]azepan-2-one has a molecular weight of 332.45 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]azepan-2-one is sourced from PubChem (CID 126927955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).