7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine

C22H25BrN4O2S — CID 10743633

IUPAC7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)CC1CCc1ccccc1
InChIInChI=1S/C22H25BrN4O2S/c1-30(28,29)27-13-18-11-19(23)8-10-22(18)26(14-20-12-24-16-25-20)15-21(27)9-7-17-5-3-2-4-6-17/h2-6,8,10-12,16,21H,7,9,13-15H2,1H3,(H,24,25)
InChIKeyOMODHEKCMZABQT-UHFFFAOYSA-N
MW489.44 g/mol
LogP3.96
Rot. Bonds6

About 7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine

7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 10743633) has the molecular formula C22H25BrN4O2S and a molecular weight of 489.44 g/mol. Its IUPAC name is 7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID10743633
Molecular FormulaC22H25BrN4O2S
Molecular Weight489.44 g/mol
Exact Mass488.09
IUPAC Name7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)CC1CCc1ccccc1
InChIInChI=1S/C22H25BrN4O2S/c1-30(28,29)27-13-18-11-19(23)8-10-22(18)26(14-20-12-24-16-25-20)15-21(27)9-7-17-5-3-2-4-6-17/h2-6,8,10-12,16,21H,7,9,13-15H2,1H3,(H,24,25)
InChIKeyOMODHEKCMZABQT-UHFFFAOYSA-N
XLogP3.96
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine 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

3-Benzyl-7-bromo-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 9804961
3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-(propane-1-sulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 10072414
3-Benzyl-4-(2-dimethylamino-ethanesulfonyl)-1-(3H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 10504845
7-Bromo-3-(3-chloro-benzyl)-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10529689
7-Bromo-3-(2-chloro-benzyl)-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10529690
3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 10550114
(3R)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 10552504
(3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide
CID 10575560
1-(3H-Imidazol-4-ylmethyl)-4-methanesulfonyl-7-phenyl-3-pyridin-4-ylmethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10576440
1-(3H-Imidazol-4-ylmethyl)-4-methanesulfonyl-7-phenyl-3-pyridin-3-ylmethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10576441
3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10576442
7-Bromo-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-3-(4-methoxy-benzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10601641

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 10743633) is 7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)CC1CCc1ccccc1.
What is the InChIKey of 7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is OMODHEKCMZABQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O2S/c1-30(28,29)27-13-18-11-19(23)8-10-22(18)26(14-20-12-24-16-25-20)15-21(27)9-7-17-5-3-2-4-6-17/h2-6,8,10-12,16,21H,7,9,13-15H2,1H3,(H,24,25).
What are the key properties of 7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 489.44 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 10743633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).