5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole

C20H12BrFN4O — CID 122574506

IUPAC5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
SMILESFc1ccccc1C1=NCc2c(-c3cnco3)ncn2-c2ccc(Br)cc21
InChIInChI=1S/C20H12BrFN4O/c21-12-5-6-16-14(7-12)19(13-3-1-2-4-15(13)22)24-8-17-20(25-10-26(16)17)18-9-23-11-27-18/h1-7,9-11H,8H2
InChIKeyTUSVEGNJKFAOQZ-UHFFFAOYSA-N
MW423.25 g/mol
LogP4.78
Rot. Bonds2

About 5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole

5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (PubChem CID 122574506) has the molecular formula C20H12BrFN4O and a molecular weight of 423.25 g/mol. Its IUPAC name is 5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
PubChem CID122574506
Molecular FormulaC20H12BrFN4O
Molecular Weight423.25 g/mol
Exact Mass422.02
IUPAC Name5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
SMILESFc1ccccc1C1=NCc2c(-c3cnco3)ncn2-c2ccc(Br)cc21
InChIInChI=1S/C20H12BrFN4O/c21-12-5-6-16-14(7-12)19(13-3-1-2-4-15(13)22)24-8-17-20(25-10-26(16)17)18-9-23-11-27-18/h1-7,9-11H,8H2
InChIKeyTUSVEGNJKFAOQZ-UHFFFAOYSA-N
XLogP4.78
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
The IUPAC name of 5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (CID 122574506) is 5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole.
What is the SMILES notation for 5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
The canonical SMILES for 5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole is Fc1ccccc1C1=NCc2c(-c3cnco3)ncn2-c2ccc(Br)cc21.
What is the InChIKey of 5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
The InChIKey is TUSVEGNJKFAOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrFN4O/c21-12-5-6-16-14(7-12)19(13-3-1-2-4-15(13)22)24-8-17-20(25-10-26(16)17)18-9-23-11-27-18/h1-7,9-11H,8H2.
What are the key properties of 5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole has a molecular weight of 423.25 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole is sourced from PubChem (CID 122574506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).