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

C21H14BrFN4O — CID 134304633

IUPAC5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole
SMILESCc1ncoc1-c1ncn2c1CN=C(c1ccccc1F)c1cc(Br)ccc1-2
InChIInChI=1S/C21H14BrFN4O/c1-12-21(28-11-26-12)20-18-9-24-19(14-4-2-3-5-16(14)23)15-8-13(22)6-7-17(15)27(18)10-25-20/h2-8,10-11H,9H2,1H3
InChIKeyRLJUYDBYRDAWPM-UHFFFAOYSA-N
MW437.27 g/mol
LogP5.09
Rot. Bonds2

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

5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole (PubChem CID 134304633) has the molecular formula C21H14BrFN4O and a molecular weight of 437.27 g/mol. Its IUPAC name is 5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole
PubChem CID134304633
Molecular FormulaC21H14BrFN4O
Molecular Weight437.27 g/mol
Exact Mass436.03
IUPAC Name5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole
SMILESCc1ncoc1-c1ncn2c1CN=C(c1ccccc1F)c1cc(Br)ccc1-2
InChIInChI=1S/C21H14BrFN4O/c1-12-21(28-11-26-12)20-18-9-24-19(14-4-2-3-5-16(14)23)15-8-13(22)6-7-17(15)27(18)10-25-20/h2-8,10-11H,9H2,1H3
InChIKeyRLJUYDBYRDAWPM-UHFFFAOYSA-N
XLogP5.09
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.27
LogP ≤ 55.09
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]-4-methyl-1,3-oxazole?
The IUPAC name of 5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole (CID 134304633) is 5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-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]-4-methyl-1,3-oxazole?
The canonical SMILES for 5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole is Cc1ncoc1-c1ncn2c1CN=C(c1ccccc1F)c1cc(Br)ccc1-2.
What is the InChIKey of 5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole?
The InChIKey is RLJUYDBYRDAWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN4O/c1-12-21(28-11-26-12)20-18-9-24-19(14-4-2-3-5-16(14)23)15-8-13(22)6-7-17(15)27(18)10-25-20/h2-8,10-11H,9H2,1H3.
What are the key properties of 5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole?
5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole has a molecular weight of 437.27 g/mol, XLogP of 5.09, 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]-4-methyl-1,3-oxazole is sourced from PubChem (CID 134304633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).