8-bromo-6-(2-bromophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine

C22H15Br2N3O — CID 134309521

IUPAC8-bromo-6-(2-bromophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESCc1ccoc1-c1ncn2c1CN=C(c1ccccc1Br)c1cc(Br)ccc1-2
InChIInChI=1S/C22H15Br2N3O/c1-13-8-9-28-22(13)21-19-11-25-20(15-4-2-3-5-17(15)24)16-10-14(23)6-7-18(16)27(19)12-26-21/h2-10,12H,11H2,1H3
InChIKeyNCTJJYVHBDLVMZ-UHFFFAOYSA-N
MW497.19 g/mol
LogP6.32
Rot. Bonds2

About 8-bromo-6-(2-bromophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine

8-bromo-6-(2-bromophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 134309521) has the molecular formula C22H15Br2N3O and a molecular weight of 497.19 g/mol. Its IUPAC name is 8-bromo-6-(2-bromophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-bromo-6-(2-bromophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine
PubChem CID134309521
Molecular FormulaC22H15Br2N3O
Molecular Weight497.19 g/mol
Exact Mass494.96
IUPAC Name8-bromo-6-(2-bromophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESCc1ccoc1-c1ncn2c1CN=C(c1ccccc1Br)c1cc(Br)ccc1-2
InChIInChI=1S/C22H15Br2N3O/c1-13-8-9-28-22(13)21-19-11-25-20(15-4-2-3-5-17(15)24)16-10-14(23)6-7-18(16)27(19)12-26-21/h2-10,12H,11H2,1H3
InChIKeyNCTJJYVHBDLVMZ-UHFFFAOYSA-N
XLogP6.32
TPSA43.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.19
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-(2-bromophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 8-bromo-6-(2-bromophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine (CID 134309521) is 8-bromo-6-(2-bromophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 8-bromo-6-(2-bromophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 8-bromo-6-(2-bromophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine is Cc1ccoc1-c1ncn2c1CN=C(c1ccccc1Br)c1cc(Br)ccc1-2.
What is the InChIKey of 8-bromo-6-(2-bromophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
The InChIKey is NCTJJYVHBDLVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Br2N3O/c1-13-8-9-28-22(13)21-19-11-25-20(15-4-2-3-5-17(15)24)16-10-14(23)6-7-18(16)27(19)12-26-21/h2-10,12H,11H2,1H3.
What are the key properties of 8-bromo-6-(2-bromophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
8-bromo-6-(2-bromophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 497.19 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-(2-bromophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 134309521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).