1-(7-bromo-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;1-(7-imidazol-1-yl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone

C27H33BrN6O2 — CID 158592559

IUPAC1-(7-bromo-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;1-(7-imidazol-1-yl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone
SMILESCC(=O)N1CCN(C)Cc2cc(-n3ccnc3)ccc21.CC(=O)N1CCN(C)Cc2cc(Br)ccc21
InChIInChI=1S/C15H18N4O.C12H15BrN2O/c1-12(20)19-8-7-17(2)10-13-9-14(3-4-15(13)19)18-6-5-16-11-18;1-9(16)15-6-5-14(2)8-10-7-11(13)3-4-12(10)15/h3-6,9,11H,7-8,10H2,1-2H3;3-4,7H,5-6,8H2,1-2H3
InChIKeyHUPUEMSNHPHTPS-UHFFFAOYSA-N
MW553.51 g/mol
LogP3.92
Rot. Bonds1

About 1-(7-bromo-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;1-(7-imidazol-1-yl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone

1-(7-bromo-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;1-(7-imidazol-1-yl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone (PubChem CID 158592559) has the molecular formula C27H33BrN6O2 and a molecular weight of 553.51 g/mol. Its IUPAC name is 1-(7-bromo-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;1-(7-imidazol-1-yl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone.

Molecular Properties

Compound Name1-(7-bromo-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;1-(7-imidazol-1-yl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone
PubChem CID158592559
Molecular FormulaC27H33BrN6O2
Molecular Weight553.51 g/mol
Exact Mass552.18
IUPAC Name1-(7-bromo-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;1-(7-imidazol-1-yl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone
SMILESCC(=O)N1CCN(C)Cc2cc(-n3ccnc3)ccc21.CC(=O)N1CCN(C)Cc2cc(Br)ccc21
InChIInChI=1S/C15H18N4O.C12H15BrN2O/c1-12(20)19-8-7-17(2)10-13-9-14(3-4-15(13)19)18-6-5-16-11-18;1-9(16)15-6-5-14(2)8-10-7-11(13)3-4-12(10)15/h3-6,9,11H,7-8,10H2,1-2H3;3-4,7H,5-6,8H2,1-2H3
InChIKeyHUPUEMSNHPHTPS-UHFFFAOYSA-N
XLogP3.92
TPSA64.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(7-bromo-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;1-(7-imidazol-1-yl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-[(4-imidazol-1-ylphenyl)methylamino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 75385310
1-(4-bromo-2-methylphenyl)imidazole
CID 70332968
tert-butyl 1-(3,4-dichlorophenyl)-7-imidazol-1-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 91418643
1-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)ethanone
CID 82380827
1-(4-imidazol-1-ylphenyl)sulfonyl-4-methylpiperazine
CID 14664372
N-(4-imidazol-1-ylphenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 72939718
methyl 2-bromo-4-imidazol-1-ylbenzoate
CID 131555290
2-bromo-5-imidazol-1-ylphenol
CID 84701020
N-(4-imidazol-1-ylphenyl)acetamide
CID 16761727
4-bromo-N'-(4-imidazol-1-ylbenzoyl)-1-methylpyrrole-2-carbohydrazide
CID 36626321
N-(3-imidazol-1-ylphenyl)-5-methyl-2,3-dihydroindole-1-carboxamide
CID 139820772
1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)piperidin-1-yl]ethanone
CID 23118279

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;1-(7-imidazol-1-yl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone?
The IUPAC name of 1-(7-bromo-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;1-(7-imidazol-1-yl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone (CID 158592559) is 1-(7-bromo-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;1-(7-imidazol-1-yl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone.
What is the SMILES notation for 1-(7-bromo-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;1-(7-imidazol-1-yl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone?
The canonical SMILES for 1-(7-bromo-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;1-(7-imidazol-1-yl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone is CC(=O)N1CCN(C)Cc2cc(-n3ccnc3)ccc21.CC(=O)N1CCN(C)Cc2cc(Br)ccc21.
What is the InChIKey of 1-(7-bromo-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;1-(7-imidazol-1-yl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone?
The InChIKey is HUPUEMSNHPHTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O.C12H15BrN2O/c1-12(20)19-8-7-17(2)10-13-9-14(3-4-15(13)19)18-6-5-16-11-18;1-9(16)15-6-5-14(2)8-10-7-11(13)3-4-12(10)15/h3-6,9,11H,7-8,10H2,1-2H3;3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 1-(7-bromo-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;1-(7-imidazol-1-yl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone?
1-(7-bromo-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;1-(7-imidazol-1-yl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone has a molecular weight of 553.51 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;1-(7-imidazol-1-yl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone is sourced from PubChem (CID 158592559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).