10-hexoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

C16H21N3O2 — CID 46837453

IUPAC10-hexoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCCCCCCOc1ccc2c(c1)-c1nncn1CCO2
InChIInChI=1S/C16H21N3O2/c1-2-3-4-5-9-20-13-6-7-15-14(11-13)16-18-17-12-19(16)8-10-21-15/h6-7,11-12H,2-5,8-10H2,1H3
InChIKeyHPEDLJORLXLDQO-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.30
Rot. Bonds6

About 10-hexoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

10-hexoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (PubChem CID 46837453) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 10-hexoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.

Molecular Properties

Compound Name10-hexoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
PubChem CID46837453
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name10-hexoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCCCCCCOc1ccc2c(c1)-c1nncn1CCO2
InChIInChI=1S/C16H21N3O2/c1-2-3-4-5-9-20-13-6-7-15-14(11-13)16-18-17-12-19(16)8-10-21-15/h6-7,11-12H,2-5,8-10H2,1H3
InChIKeyHPEDLJORLXLDQO-UHFFFAOYSA-N
XLogP3.30
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10-hexoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine 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 10-hexoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The IUPAC name of 10-hexoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (CID 46837453) is 10-hexoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.
What is the SMILES notation for 10-hexoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The canonical SMILES for 10-hexoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is CCCCCCOc1ccc2c(c1)-c1nncn1CCO2.
What is the InChIKey of 10-hexoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The InChIKey is HPEDLJORLXLDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-3-4-5-9-20-13-6-7-15-14(11-13)16-18-17-12-19(16)8-10-21-15/h6-7,11-12H,2-5,8-10H2,1H3.
What are the key properties of 10-hexoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
10-hexoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine has a molecular weight of 287.36 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hexoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is sourced from PubChem (CID 46837453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).