tert-butyl 4-(tetrazolo[1,5-b]pyridazin-6-yloxy)azepane-1-carboxylate

C15H22N6O3 — CID 177329241

IUPACtert-butyl 4-(tetrazolo[1,5-b]pyridazin-6-yloxy)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Oc2ccc3nnnn3n2)CC1
InChIInChI=1S/C15H22N6O3/c1-15(2,3)24-14(22)20-9-4-5-11(8-10-20)23-13-7-6-12-16-18-19-21(12)17-13/h6-7,11H,4-5,8-10H2,1-3H3
InChIKeyCHWRECUJBTVTQR-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.69
Rot. Bonds2

About tert-butyl 4-(tetrazolo[1,5-b]pyridazin-6-yloxy)azepane-1-carboxylate

tert-butyl 4-(tetrazolo[1,5-b]pyridazin-6-yloxy)azepane-1-carboxylate (PubChem CID 177329241) has the molecular formula C15H22N6O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is tert-butyl 4-(tetrazolo[1,5-b]pyridazin-6-yloxy)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(tetrazolo[1,5-b]pyridazin-6-yloxy)azepane-1-carboxylate
PubChem CID177329241
Molecular FormulaC15H22N6O3
Molecular Weight334.38 g/mol
Exact Mass334.18
IUPAC Nametert-butyl 4-(tetrazolo[1,5-b]pyridazin-6-yloxy)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Oc2ccc3nnnn3n2)CC1
InChIInChI=1S/C15H22N6O3/c1-15(2,3)24-14(22)20-9-4-5-11(8-10-20)23-13-7-6-12-16-18-19-21(12)17-13/h6-7,11H,4-5,8-10H2,1-3H3
InChIKeyCHWRECUJBTVTQR-UHFFFAOYSA-N
XLogP1.69
TPSA94.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71634726
tert-butyl 4-[(5-ethyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 134497281
tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate
CID 129258854
tert-butyl 4-pyrazin-2-yloxypiperidine-1-carboxylate;ethane
CID 46739871
tert-butyl 3-[(5-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 24902580
tert-butyl 3-(6-chloropyridazin-3-yl)oxypyrrolidine-1-carboxylate
CID 71629716
tert-butyl (3R)-3-pyridin-2-yloxypiperidine-1-carboxylate
CID 71630688
tert-butyl 4-(6-aminopyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 58167449
tert-butyl 4-[[4-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 86666505
tert-butyl (3R)-3-pyridazin-3-yloxypyrrolidine-1-carboxylate
CID 129411647
tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 67449879
tert-butyl 4-[[4-[(1R)-1-hydroxyethyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 124636303

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(tetrazolo[1,5-b]pyridazin-6-yloxy)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(tetrazolo[1,5-b]pyridazin-6-yloxy)azepane-1-carboxylate (CID 177329241) is tert-butyl 4-(tetrazolo[1,5-b]pyridazin-6-yloxy)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(tetrazolo[1,5-b]pyridazin-6-yloxy)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(tetrazolo[1,5-b]pyridazin-6-yloxy)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Oc2ccc3nnnn3n2)CC1.
What is the InChIKey of tert-butyl 4-(tetrazolo[1,5-b]pyridazin-6-yloxy)azepane-1-carboxylate?
The InChIKey is CHWRECUJBTVTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O3/c1-15(2,3)24-14(22)20-9-4-5-11(8-10-20)23-13-7-6-12-16-18-19-21(12)17-13/h6-7,11H,4-5,8-10H2,1-3H3.
What are the key properties of tert-butyl 4-(tetrazolo[1,5-b]pyridazin-6-yloxy)azepane-1-carboxylate?
tert-butyl 4-(tetrazolo[1,5-b]pyridazin-6-yloxy)azepane-1-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(tetrazolo[1,5-b]pyridazin-6-yloxy)azepane-1-carboxylate is sourced from PubChem (CID 177329241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).