3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

C26H27N5O — CID 139776070

IUPAC3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESc1ccc2c(c1)OCCn1c(CCN3CCN(c4cccc5ccccc45)CC3)nnc1-2
InChIInChI=1S/C26H27N5O/c1-2-8-21-20(6-1)7-5-10-23(21)30-16-14-29(15-17-30)13-12-25-27-28-26-22-9-3-4-11-24(22)32-19-18-31(25)26/h1-11H,12-19H2
InChIKeyHAHBNRGJWYBDHK-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.86
Rot. Bonds4

About 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (PubChem CID 139776070) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.

Molecular Properties

Compound Name3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
PubChem CID139776070
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESc1ccc2c(c1)OCCn1c(CCN3CCN(c4cccc5ccccc45)CC3)nnc1-2
InChIInChI=1S/C26H27N5O/c1-2-8-21-20(6-1)7-5-10-23(21)30-16-14-29(15-17-30)13-12-25-27-28-26-22-9-3-4-11-24(22)32-19-18-31(25)26/h1-11H,12-19H2
InChIKeyHAHBNRGJWYBDHK-UHFFFAOYSA-N
XLogP3.86
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-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 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The IUPAC name of 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (CID 139776070) is 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.
What is the SMILES notation for 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The canonical SMILES for 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is c1ccc2c(c1)OCCn1c(CCN3CCN(c4cccc5ccccc45)CC3)nnc1-2.
What is the InChIKey of 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The InChIKey is HAHBNRGJWYBDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O/c1-2-8-21-20(6-1)7-5-10-23(21)30-16-14-29(15-17-30)13-12-25-27-28-26-22-9-3-4-11-24(22)32-19-18-31(25)26/h1-11H,12-19H2.
What are the key properties of 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine has a molecular weight of 425.54 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is sourced from PubChem (CID 139776070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).