3-(1-adamantyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine

C16H23N3O — CID 166241815

IUPAC3-(1-adamantyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
SMILESC1Cc2nnc(C34CC5CC(CC(C5)C3)C4)n2CCO1
InChIInChI=1S/C16H23N3O/c1-3-20-4-2-19-14(1)17-18-15(19)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,1-10H2
InChIKeyDBJIYYLQAVZPBE-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.32
Rot. Bonds1

About 3-(1-adamantyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine

3-(1-adamantyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine (PubChem CID 166241815) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-(1-adamantyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine.

Molecular Properties

Compound Name3-(1-adamantyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
PubChem CID166241815
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name3-(1-adamantyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
SMILESC1Cc2nnc(C34CC5CC(CC(C5)C3)C4)n2CCO1
InChIInChI=1S/C16H23N3O/c1-3-20-4-2-19-14(1)17-18-15(19)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,1-10H2
InChIKeyDBJIYYLQAVZPBE-UHFFFAOYSA-N
XLogP2.32
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
The IUPAC name of 3-(1-adamantyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine (CID 166241815) is 3-(1-adamantyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine.
What is the SMILES notation for 3-(1-adamantyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
The canonical SMILES for 3-(1-adamantyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine is C1Cc2nnc(C34CC5CC(CC(C5)C3)C4)n2CCO1.
What is the InChIKey of 3-(1-adamantyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
The InChIKey is DBJIYYLQAVZPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-3-20-4-2-19-14(1)17-18-15(19)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,1-10H2.
What are the key properties of 3-(1-adamantyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
3-(1-adamantyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine has a molecular weight of 273.38 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine is sourced from PubChem (CID 166241815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).