3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine

C14H23BN2O2 — CID 125450186

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
SMILESCC1(C)OB(c2cnc3n2CCCCC3)OC1(C)C
InChIInChI=1S/C14H23BN2O2/c1-13(2)14(3,4)19-15(18-13)11-10-16-12-8-6-5-7-9-17(11)12/h10H,5-9H2,1-4H3
InChIKeyQZNHNOIJYDQSLX-UHFFFAOYSA-N
MW262.16 g/mol
LogP1.91
Rot. Bonds1

About 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine (PubChem CID 125450186) has the molecular formula C14H23BN2O2 and a molecular weight of 262.16 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
PubChem CID125450186
Molecular FormulaC14H23BN2O2
Molecular Weight262.16 g/mol
Exact Mass262.19
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
SMILESCC1(C)OB(c2cnc3n2CCCCC3)OC1(C)C
InChIInChI=1S/C14H23BN2O2/c1-13(2)14(3,4)19-15(18-13)11-10-16-12-8-6-5-7-9-17(11)12/h10H,5-9H2,1-4H3
InChIKeyQZNHNOIJYDQSLX-UHFFFAOYSA-N
XLogP1.91
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.16
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine (CID 125450186) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine is CC1(C)OB(c2cnc3n2CCCCC3)OC1(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine?
The InChIKey is QZNHNOIJYDQSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O2/c1-13(2)14(3,4)19-15(18-13)11-10-16-12-8-6-5-7-9-17(11)12/h10H,5-9H2,1-4H3.
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine has a molecular weight of 262.16 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine is sourced from PubChem (CID 125450186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).