2,3-dibenzyl-1H-azepine

C20H19N — CID 172724902

IUPAC2,3-dibenzyl-1H-azepine
SMILESC1=CNC(Cc2ccccc2)=C(Cc2ccccc2)C=C1
InChIInChI=1S/C20H19N/c1-3-9-17(10-4-1)15-19-13-7-8-14-21-20(19)16-18-11-5-2-6-12-18/h1-14,21H,15-16H2
InChIKeyGZZVMYBTVUSMFU-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.40
Rot. Bonds4

About 2,3-dibenzyl-1H-azepine

2,3-dibenzyl-1H-azepine (PubChem CID 172724902) has the molecular formula C20H19N and a molecular weight of 273.38 g/mol. Its IUPAC name is 2,3-dibenzyl-1H-azepine.

Molecular Properties

Compound Name2,3-dibenzyl-1H-azepine
PubChem CID172724902
Molecular FormulaC20H19N
Molecular Weight273.38 g/mol
Exact Mass273.15
IUPAC Name2,3-dibenzyl-1H-azepine
SMILESC1=CNC(Cc2ccccc2)=C(Cc2ccccc2)C=C1
InChIInChI=1S/C20H19N/c1-3-9-17(10-4-1)15-19-13-7-8-14-21-20(19)16-18-11-5-2-6-12-18/h1-14,21H,15-16H2
InChIKeyGZZVMYBTVUSMFU-UHFFFAOYSA-N
XLogP4.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzyl-1H-azepine?
The IUPAC name of 2,3-dibenzyl-1H-azepine (CID 172724902) is 2,3-dibenzyl-1H-azepine.
What is the SMILES notation for 2,3-dibenzyl-1H-azepine?
The canonical SMILES for 2,3-dibenzyl-1H-azepine is C1=CNC(Cc2ccccc2)=C(Cc2ccccc2)C=C1.
What is the InChIKey of 2,3-dibenzyl-1H-azepine?
The InChIKey is GZZVMYBTVUSMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N/c1-3-9-17(10-4-1)15-19-13-7-8-14-21-20(19)16-18-11-5-2-6-12-18/h1-14,21H,15-16H2.
What are the key properties of 2,3-dibenzyl-1H-azepine?
2,3-dibenzyl-1H-azepine has a molecular weight of 273.38 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzyl-1H-azepine is sourced from PubChem (CID 172724902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).