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

C17H23N3O2 — CID 46837454

IUPAC10-heptoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCCCCCCCOc1ccc2c(c1)-c1nncn1CCO2
InChIInChI=1S/C17H23N3O2/c1-2-3-4-5-6-10-21-14-7-8-16-15(12-14)17-19-18-13-20(17)9-11-22-16/h7-8,12-13H,2-6,9-11H2,1H3
InChIKeyIYESRHLVQJIFTD-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.69
Rot. Bonds7

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

10-heptoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (PubChem CID 46837454) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 10-heptoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.

Molecular Properties

Compound Name10-heptoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
PubChem CID46837454
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name10-heptoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCCCCCCCOc1ccc2c(c1)-c1nncn1CCO2
InChIInChI=1S/C17H23N3O2/c1-2-3-4-5-6-10-21-14-7-8-16-15(12-14)17-19-18-13-20(17)9-11-22-16/h7-8,12-13H,2-6,9-11H2,1H3
InChIKeyIYESRHLVQJIFTD-UHFFFAOYSA-N
XLogP3.69
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-isopropyl-5-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2120117
3-[(3-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2120112
6-methoxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine
CID 4123478
10-Ethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837449
10-Propoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837450
10-Butoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837451
10-Pentoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837452
10-Hexoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837453
10-Octoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837455
10-Phenylmethoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837456
10-[(2-Fluorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837579
10-[(3-Fluorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837580

Frequently Asked Questions

What is the IUPAC name of 10-heptoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The IUPAC name of 10-heptoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (CID 46837454) is 10-heptoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.
What is the SMILES notation for 10-heptoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The canonical SMILES for 10-heptoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is CCCCCCCOc1ccc2c(c1)-c1nncn1CCO2.
What is the InChIKey of 10-heptoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The InChIKey is IYESRHLVQJIFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-2-3-4-5-6-10-21-14-7-8-16-15(12-14)17-19-18-13-20(17)9-11-22-16/h7-8,12-13H,2-6,9-11H2,1H3.
What are the key properties of 10-heptoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
10-heptoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine has a molecular weight of 301.39 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-heptoxy-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is sourced from PubChem (CID 46837454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).