(4R)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine

C28H26BrN3O — CID 134309486

About (4R)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine

(4R)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 134309486) has the molecular formula C28H26BrN3O and a molecular weight of 500.44 g/mol. Its IUPAC name is (4R)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: (4R)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
• PubChem CID: 134309486
• Molecular Formula: C28H26BrN3O
• Molecular Weight: 500.44 g/mol
• Exact Mass: 499.13
• IUPAC Name: (4R)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
• SMILES: CC1CC(C)(c2ccc3c(c2)C(c2ccccc2Br)=N[C@H](C)c2c(-c4ccco4)ncn2-3)C1
• InChI: InChI=1S/C28H26BrN3O/c1-17-14-28(3,15-17)19-10-11-23-21(13-19)25(20-7-4-5-8-22(20)29)31-18(2)27-26(30-16-32(23)27)24-9-6-12-33-24/h4-13,16-18H,14-15H2,1-3H3/t17?,18-,28?/m1/s1
• InChIKey: SOZNOPHRJKUZLQ-GUGCMKBXSA-N
• XLogP: 7.49
• TPSA: 43.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.44
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine?

The IUPAC name of (4R)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine (CID 134309486) is (4R)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine.

What is the SMILES notation for (4R)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine?

The canonical SMILES for (4R)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine is CC1CC(C)(c2ccc3c(c2)C(c2ccccc2Br)=N[C@H](C)c2c(-c4ccco4)ncn2-3)C1.

What is the InChIKey of (4R)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine?

The InChIKey is SOZNOPHRJKUZLQ-GUGCMKBXSA-N. The full InChI is InChI=1S/C28H26BrN3O/c1-17-14-28(3,15-17)19-10-11-23-21(13-19)25(20-7-4-5-8-22(20)29)31-18(2)27-26(30-16-32(23)27)24-9-6-12-33-24/h4-13,16-18H,14-15H2,1-3H3/t17?,18-,28?/m1/s1.

What are the key properties of (4R)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine?

(4R)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 500.44 g/mol, XLogP of 7.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 134309486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).