3-iodo-2-(oxan-2-yloxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine

C14H21IN2O2 — CID 155019714

IUPAC3-iodo-2-(oxan-2-yloxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine
SMILESIc1c(COC2CCCCO2)nn2c1CCCCC2
InChIInChI=1S/C14H21IN2O2/c15-14-11(10-19-13-7-3-5-9-18-13)16-17-8-4-1-2-6-12(14)17/h13H,1-10H2
InChIKeyYIQWLHVQMKIOBV-UHFFFAOYSA-N
MW376.24 g/mol
LogP3.26
Rot. Bonds3

About 3-iodo-2-(oxan-2-yloxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine

3-iodo-2-(oxan-2-yloxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine (PubChem CID 155019714) has the molecular formula C14H21IN2O2 and a molecular weight of 376.24 g/mol. Its IUPAC name is 3-iodo-2-(oxan-2-yloxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine.

Molecular Properties

Compound Name3-iodo-2-(oxan-2-yloxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine
PubChem CID155019714
Molecular FormulaC14H21IN2O2
Molecular Weight376.24 g/mol
Exact Mass376.06
IUPAC Name3-iodo-2-(oxan-2-yloxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine
SMILESIc1c(COC2CCCCO2)nn2c1CCCCC2
InChIInChI=1S/C14H21IN2O2/c15-14-11(10-19-13-7-3-5-9-18-13)16-17-8-4-1-2-6-12(14)17/h13H,1-10H2
InChIKeyYIQWLHVQMKIOBV-UHFFFAOYSA-N
XLogP3.26
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-iodo-2-(oxan-2-yloxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-(oxan-2-yloxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine?
The IUPAC name of 3-iodo-2-(oxan-2-yloxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine (CID 155019714) is 3-iodo-2-(oxan-2-yloxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine.
What is the SMILES notation for 3-iodo-2-(oxan-2-yloxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine?
The canonical SMILES for 3-iodo-2-(oxan-2-yloxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine is Ic1c(COC2CCCCO2)nn2c1CCCCC2.
What is the InChIKey of 3-iodo-2-(oxan-2-yloxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine?
The InChIKey is YIQWLHVQMKIOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN2O2/c15-14-11(10-19-13-7-3-5-9-18-13)16-17-8-4-1-2-6-12(14)17/h13H,1-10H2.
What are the key properties of 3-iodo-2-(oxan-2-yloxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine?
3-iodo-2-(oxan-2-yloxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine has a molecular weight of 376.24 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-(oxan-2-yloxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine is sourced from PubChem (CID 155019714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).