5-(4-bromophenyl)-5-(oxan-4-ylmethyl)imidazo[2,1-a]isoindole

C22H21BrN2O — CID 56676652

IUPAC5-(4-bromophenyl)-5-(oxan-4-ylmethyl)imidazo[2,1-a]isoindole
SMILESBrc1ccc(C2(CC3CCOCC3)c3ccccc3-c3nccn32)cc1
InChIInChI=1S/C22H21BrN2O/c23-18-7-5-17(6-8-18)22(15-16-9-13-26-14-10-16)20-4-2-1-3-19(20)21-24-11-12-25(21)22/h1-8,11-12,16H,9-10,13-15H2
InChIKeyUWCXLWPOSUKSGW-UHFFFAOYSA-N
MW409.33 g/mol
LogP5.23
Rot. Bonds3

About 5-(4-bromophenyl)-5-(oxan-4-ylmethyl)imidazo[2,1-a]isoindole

5-(4-bromophenyl)-5-(oxan-4-ylmethyl)imidazo[2,1-a]isoindole (PubChem CID 56676652) has the molecular formula C22H21BrN2O and a molecular weight of 409.33 g/mol. Its IUPAC name is 5-(4-bromophenyl)-5-(oxan-4-ylmethyl)imidazo[2,1-a]isoindole.

Molecular Properties

Compound Name5-(4-bromophenyl)-5-(oxan-4-ylmethyl)imidazo[2,1-a]isoindole
PubChem CID56676652
Molecular FormulaC22H21BrN2O
Molecular Weight409.33 g/mol
Exact Mass408.08
IUPAC Name5-(4-bromophenyl)-5-(oxan-4-ylmethyl)imidazo[2,1-a]isoindole
SMILESBrc1ccc(C2(CC3CCOCC3)c3ccccc3-c3nccn32)cc1
InChIInChI=1S/C22H21BrN2O/c23-18-7-5-17(6-8-18)22(15-16-9-13-26-14-10-16)20-4-2-1-3-19(20)21-24-11-12-25(21)22/h1-8,11-12,16H,9-10,13-15H2
InChIKeyUWCXLWPOSUKSGW-UHFFFAOYSA-N
XLogP5.23
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.33
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-5-(oxan-4-ylmethyl)imidazo[2,1-a]isoindole?
The IUPAC name of 5-(4-bromophenyl)-5-(oxan-4-ylmethyl)imidazo[2,1-a]isoindole (CID 56676652) is 5-(4-bromophenyl)-5-(oxan-4-ylmethyl)imidazo[2,1-a]isoindole.
What is the SMILES notation for 5-(4-bromophenyl)-5-(oxan-4-ylmethyl)imidazo[2,1-a]isoindole?
The canonical SMILES for 5-(4-bromophenyl)-5-(oxan-4-ylmethyl)imidazo[2,1-a]isoindole is Brc1ccc(C2(CC3CCOCC3)c3ccccc3-c3nccn32)cc1.
What is the InChIKey of 5-(4-bromophenyl)-5-(oxan-4-ylmethyl)imidazo[2,1-a]isoindole?
The InChIKey is UWCXLWPOSUKSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O/c23-18-7-5-17(6-8-18)22(15-16-9-13-26-14-10-16)20-4-2-1-3-19(20)21-24-11-12-25(21)22/h1-8,11-12,16H,9-10,13-15H2.
What are the key properties of 5-(4-bromophenyl)-5-(oxan-4-ylmethyl)imidazo[2,1-a]isoindole?
5-(4-bromophenyl)-5-(oxan-4-ylmethyl)imidazo[2,1-a]isoindole has a molecular weight of 409.33 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-5-(oxan-4-ylmethyl)imidazo[2,1-a]isoindole is sourced from PubChem (CID 56676652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).