5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole

C25H19IN4O — CID 153435899

IUPAC5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
SMILESIc1ccccc1C1=NCc2c(-c3cnco3)ncn2-c2ccc(C34CC(C3)C4)cc21
InChIInChI=1S/C25H19IN4O/c26-19-4-2-1-3-17(19)23-18-7-16(25-8-15(9-25)10-25)5-6-20(18)30-13-29-24(21(30)11-28-23)22-12-27-14-31-22/h1-7,12-15H,8-11H2
InChIKeyIPRRTLUJNJDZAH-UHFFFAOYSA-N
MW518.36 g/mol
LogP5.53
Rot. Bonds3

About 5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole

5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (PubChem CID 153435899) has the molecular formula C25H19IN4O and a molecular weight of 518.36 g/mol. Its IUPAC name is 5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
PubChem CID153435899
Molecular FormulaC25H19IN4O
Molecular Weight518.36 g/mol
Exact Mass518.06
IUPAC Name5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
SMILESIc1ccccc1C1=NCc2c(-c3cnco3)ncn2-c2ccc(C34CC(C3)C4)cc21
InChIInChI=1S/C25H19IN4O/c26-19-4-2-1-3-17(19)23-18-7-16(25-8-15(9-25)10-25)5-6-20(18)30-13-29-24(21(30)11-28-23)22-12-27-14-31-22/h1-7,12-15H,8-11H2
InChIKeyIPRRTLUJNJDZAH-UHFFFAOYSA-N
XLogP5.53
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.36
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole 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 5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
The IUPAC name of 5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (CID 153435899) is 5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole.
What is the SMILES notation for 5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
The canonical SMILES for 5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole is Ic1ccccc1C1=NCc2c(-c3cnco3)ncn2-c2ccc(C34CC(C3)C4)cc21.
What is the InChIKey of 5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
The InChIKey is IPRRTLUJNJDZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19IN4O/c26-19-4-2-1-3-17(19)23-18-7-16(25-8-15(9-25)10-25)5-6-20(18)30-13-29-24(21(30)11-28-23)22-12-27-14-31-22/h1-7,12-15H,8-11H2.
What are the key properties of 5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole has a molecular weight of 518.36 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(1-bicyclo[1.1.1]pentanyl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole is sourced from PubChem (CID 153435899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).