7-bromo-1-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

C22H25BrN4O3S — CID 10601641

IUPAC7-bromo-1-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCOc1ccc(CC2CN(Cc3cnc[nH]3)c3ccc(Br)cc3CN2S(C)(=O)=O)cc1
InChIInChI=1S/C22H25BrN4O3S/c1-30-21-6-3-16(4-7-21)9-20-14-26(13-19-11-24-15-25-19)22-8-5-18(23)10-17(22)12-27(20)31(2,28)29/h3-8,10-11,15,20H,9,12-14H2,1-2H3,(H,24,25)
InChIKeyKFKANIQRRNPYNQ-UHFFFAOYSA-N
MW505.44 g/mol
LogP3.57
Rot. Bonds6

About 7-bromo-1-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

7-bromo-1-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 10601641) has the molecular formula C22H25BrN4O3S and a molecular weight of 505.44 g/mol. Its IUPAC name is 7-bromo-1-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-bromo-1-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID10601641
Molecular FormulaC22H25BrN4O3S
Molecular Weight505.44 g/mol
Exact Mass504.08
IUPAC Name7-bromo-1-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCOc1ccc(CC2CN(Cc3cnc[nH]3)c3ccc(Br)cc3CN2S(C)(=O)=O)cc1
InChIInChI=1S/C22H25BrN4O3S/c1-30-21-6-3-16(4-7-21)9-20-14-26(13-19-11-24-15-25-19)22-8-5-18(23)10-17(22)12-27(20)31(2,28)29/h3-8,10-11,15,20H,9,12-14H2,1-2H3,(H,24,25)
InChIKeyKFKANIQRRNPYNQ-UHFFFAOYSA-N
XLogP3.57
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-bromo-1-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-methylsulfonyl-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
(3R)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 10552504
(3S)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 10624371
7-Bromo-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-3-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10743633
1-(1H-imidazol-5-ylmethyl)-4-(4-methoxyphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 44265180
1-(1H-imidazol-5-ylmethyl)-6-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123169
1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123247
2-but-3-enyl-1-(1H-imidazol-5-ylmethyl)-7-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123410
(2R)-1-(1H-imidazol-5-ylmethyl)-6-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123502
(2S)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123513
(2R)-1-(1H-imidazol-5-ylmethyl)-7-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123638
(2R)-1-(1H-imidazol-5-ylmethyl)-2-(phenoxymethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123691

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 7-bromo-1-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 10601641) is 7-bromo-1-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 7-bromo-1-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 7-bromo-1-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is COc1ccc(CC2CN(Cc3cnc[nH]3)c3ccc(Br)cc3CN2S(C)(=O)=O)cc1.
What is the InChIKey of 7-bromo-1-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is KFKANIQRRNPYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O3S/c1-30-21-6-3-16(4-7-21)9-20-14-26(13-19-11-24-15-25-19)22-8-5-18(23)10-17(22)12-27(20)31(2,28)29/h3-8,10-11,15,20H,9,12-14H2,1-2H3,(H,24,25).
What are the key properties of 7-bromo-1-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
7-bromo-1-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 505.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 10601641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).