3'-(1-adamantyl)spiro[1,3-dioxolane-2,7'-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine]

C19H27N3O2 — CID 166277981

IUPAC3'-(1-adamantyl)spiro[1,3-dioxolane-2,7'-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine]
SMILESC1COC2(CCc3nnc(C45CC6CC(CC(C6)C4)C5)n3CC2)O1
InChIInChI=1S/C19H27N3O2/c1-2-19(23-5-6-24-19)3-4-22-16(1)20-21-17(22)18-10-13-7-14(11-18)9-15(8-13)12-18/h13-15H,1-12H2
InChIKeyDUTOIRBAVHFCML-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.83
Rot. Bonds1

About 3'-(1-adamantyl)spiro[1,3-dioxolane-2,7'-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine]

3'-(1-adamantyl)spiro[1,3-dioxolane-2,7'-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine] (PubChem CID 166277981) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3'-(1-adamantyl)spiro[1,3-dioxolane-2,7'-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine].

Molecular Properties

Compound Name3'-(1-adamantyl)spiro[1,3-dioxolane-2,7'-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine]
PubChem CID166277981
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name3'-(1-adamantyl)spiro[1,3-dioxolane-2,7'-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine]
SMILESC1COC2(CCc3nnc(C45CC6CC(CC(C6)C4)C5)n3CC2)O1
InChIInChI=1S/C19H27N3O2/c1-2-19(23-5-6-24-19)3-4-22-16(1)20-21-17(22)18-10-13-7-14(11-18)9-15(8-13)12-18/h13-15H,1-12H2
InChIKeyDUTOIRBAVHFCML-UHFFFAOYSA-N
XLogP2.83
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3'-(1-adamantyl)spiro[1,3-dioxolane-2,7'-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine]?
The IUPAC name of 3'-(1-adamantyl)spiro[1,3-dioxolane-2,7'-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine] (CID 166277981) is 3'-(1-adamantyl)spiro[1,3-dioxolane-2,7'-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine].
What is the SMILES notation for 3'-(1-adamantyl)spiro[1,3-dioxolane-2,7'-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine]?
The canonical SMILES for 3'-(1-adamantyl)spiro[1,3-dioxolane-2,7'-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine] is C1COC2(CCc3nnc(C45CC6CC(CC(C6)C4)C5)n3CC2)O1.
What is the InChIKey of 3'-(1-adamantyl)spiro[1,3-dioxolane-2,7'-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine]?
The InChIKey is DUTOIRBAVHFCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-2-19(23-5-6-24-19)3-4-22-16(1)20-21-17(22)18-10-13-7-14(11-18)9-15(8-13)12-18/h13-15H,1-12H2.
What are the key properties of 3'-(1-adamantyl)spiro[1,3-dioxolane-2,7'-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine]?
3'-(1-adamantyl)spiro[1,3-dioxolane-2,7'-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine] has a molecular weight of 329.44 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(1-adamantyl)spiro[1,3-dioxolane-2,7'-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine] is sourced from PubChem (CID 166277981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).