8-chloro-6-(2-chlorophenyl)-1-(pyrrolidin-1-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine

C21H20Cl2N4O — CID 13105802

IUPAC8-chloro-6-(2-chlorophenyl)-1-(pyrrolidin-1-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
SMILESClc1ccc2c(c1)C(c1ccccc1Cl)OCc1nnc(CN3CCCC3)n1-2
InChIInChI=1S/C21H20Cl2N4O/c22-14-7-8-18-16(11-14)21(15-5-1-2-6-17(15)23)28-13-20-25-24-19(27(18)20)12-26-9-3-4-10-26/h1-2,5-8,11,21H,3-4,9-10,12-13H2
InChIKeySZUWDJDZRPREGY-UHFFFAOYSA-N
MW415.32 g/mol
LogP4.79
Rot. Bonds3

About 8-chloro-6-(2-chlorophenyl)-1-(pyrrolidin-1-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine

8-chloro-6-(2-chlorophenyl)-1-(pyrrolidin-1-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine (PubChem CID 13105802) has the molecular formula C21H20Cl2N4O and a molecular weight of 415.32 g/mol. Its IUPAC name is 8-chloro-6-(2-chlorophenyl)-1-(pyrrolidin-1-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine.

Molecular Properties

Compound Name8-chloro-6-(2-chlorophenyl)-1-(pyrrolidin-1-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
PubChem CID13105802
Molecular FormulaC21H20Cl2N4O
Molecular Weight415.32 g/mol
Exact Mass414.10
IUPAC Name8-chloro-6-(2-chlorophenyl)-1-(pyrrolidin-1-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
SMILESClc1ccc2c(c1)C(c1ccccc1Cl)OCc1nnc(CN3CCCC3)n1-2
InChIInChI=1S/C21H20Cl2N4O/c22-14-7-8-18-16(11-14)21(15-5-1-2-6-17(15)23)28-13-20-25-24-19(27(18)20)12-26-9-3-4-10-26/h1-2,5-8,11,21H,3-4,9-10,12-13H2
InChIKeySZUWDJDZRPREGY-UHFFFAOYSA-N
XLogP4.79
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-chloro-6-(2-chlorophenyl)-1-(pyrrolidin-1-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]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 8-chloro-6-(2-chlorophenyl)-1-(pyrrolidin-1-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The IUPAC name of 8-chloro-6-(2-chlorophenyl)-1-(pyrrolidin-1-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine (CID 13105802) is 8-chloro-6-(2-chlorophenyl)-1-(pyrrolidin-1-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine.
What is the SMILES notation for 8-chloro-6-(2-chlorophenyl)-1-(pyrrolidin-1-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The canonical SMILES for 8-chloro-6-(2-chlorophenyl)-1-(pyrrolidin-1-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine is Clc1ccc2c(c1)C(c1ccccc1Cl)OCc1nnc(CN3CCCC3)n1-2.
What is the InChIKey of 8-chloro-6-(2-chlorophenyl)-1-(pyrrolidin-1-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The InChIKey is SZUWDJDZRPREGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O/c22-14-7-8-18-16(11-14)21(15-5-1-2-6-17(15)23)28-13-20-25-24-19(27(18)20)12-26-9-3-4-10-26/h1-2,5-8,11,21H,3-4,9-10,12-13H2.
What are the key properties of 8-chloro-6-(2-chlorophenyl)-1-(pyrrolidin-1-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
8-chloro-6-(2-chlorophenyl)-1-(pyrrolidin-1-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine has a molecular weight of 415.32 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(2-chlorophenyl)-1-(pyrrolidin-1-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine is sourced from PubChem (CID 13105802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).