[5,6,7,8,9,10-hexahydrotetrazolo[1,5-a]azocin-10-yl(phenyl)methyl] acetate

C16H20N4O2 — CID 58993118

IUPAC[5,6,7,8,9,10-hexahydrotetrazolo[1,5-a]azocin-10-yl(phenyl)methyl] acetate
SMILESCC(=O)OC(c1ccccc1)C1CCCCCn2nnnc21
InChIInChI=1S/C16H20N4O2/c1-12(21)22-15(13-8-4-2-5-9-13)14-10-6-3-7-11-20-16(14)17-18-19-20/h2,4-5,8-9,14-15H,3,6-7,10-11H2,1H3
InChIKeyZHHVXRAOWPFUAJ-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.64
Rot. Bonds3

About [5,6,7,8,9,10-hexahydrotetrazolo[1,5-a]azocin-10-yl(phenyl)methyl] acetate

[5,6,7,8,9,10-hexahydrotetrazolo[1,5-a]azocin-10-yl(phenyl)methyl] acetate (PubChem CID 58993118) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is [5,6,7,8,9,10-hexahydrotetrazolo[1,5-a]azocin-10-yl(phenyl)methyl] acetate.

Molecular Properties

Compound Name[5,6,7,8,9,10-hexahydrotetrazolo[1,5-a]azocin-10-yl(phenyl)methyl] acetate
PubChem CID58993118
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name[5,6,7,8,9,10-hexahydrotetrazolo[1,5-a]azocin-10-yl(phenyl)methyl] acetate
SMILESCC(=O)OC(c1ccccc1)C1CCCCCn2nnnc21
InChIInChI=1S/C16H20N4O2/c1-12(21)22-15(13-8-4-2-5-9-13)14-10-6-3-7-11-20-16(14)17-18-19-20/h2,4-5,8-9,14-15H,3,6-7,10-11H2,1H3
InChIKeyZHHVXRAOWPFUAJ-UHFFFAOYSA-N
XLogP2.64
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5,6,7,8,9,10-hexahydrotetrazolo[1,5-a]azocin-10-yl(phenyl)methyl] acetate?
The IUPAC name of [5,6,7,8,9,10-hexahydrotetrazolo[1,5-a]azocin-10-yl(phenyl)methyl] acetate (CID 58993118) is [5,6,7,8,9,10-hexahydrotetrazolo[1,5-a]azocin-10-yl(phenyl)methyl] acetate.
What is the SMILES notation for [5,6,7,8,9,10-hexahydrotetrazolo[1,5-a]azocin-10-yl(phenyl)methyl] acetate?
The canonical SMILES for [5,6,7,8,9,10-hexahydrotetrazolo[1,5-a]azocin-10-yl(phenyl)methyl] acetate is CC(=O)OC(c1ccccc1)C1CCCCCn2nnnc21.
What is the InChIKey of [5,6,7,8,9,10-hexahydrotetrazolo[1,5-a]azocin-10-yl(phenyl)methyl] acetate?
The InChIKey is ZHHVXRAOWPFUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-12(21)22-15(13-8-4-2-5-9-13)14-10-6-3-7-11-20-16(14)17-18-19-20/h2,4-5,8-9,14-15H,3,6-7,10-11H2,1H3.
What are the key properties of [5,6,7,8,9,10-hexahydrotetrazolo[1,5-a]azocin-10-yl(phenyl)methyl] acetate?
[5,6,7,8,9,10-hexahydrotetrazolo[1,5-a]azocin-10-yl(phenyl)methyl] acetate has a molecular weight of 300.36 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6,7,8,9,10-hexahydrotetrazolo[1,5-a]azocin-10-yl(phenyl)methyl] acetate is sourced from PubChem (CID 58993118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).