(3R)-3-benzyl-7-bromo-4-(2-imidazol-1-ylethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;dihydrochloride

C25H29BrCl2N6O2S — CID 139823627

IUPAC(3R)-3-benzyl-7-bromo-4-(2-imidazol-1-ylethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;dihydrochloride
SMILESCl.Cl.O=S(=O)(CCn1ccnc1)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C25H27BrN6O2S.2ClH/c26-22-6-7-25-21(13-22)15-32(35(33,34)11-10-30-9-8-27-19-30)24(12-20-4-2-1-3-5-20)17-31(25)16-23-14-28-18-29-23;;/h1-9,13-14,18-19,24H,10-12,15-17H2,(H,28,29);2*1H/t24-;;/m1../s1
InChIKeyLRBVVZOOQIOADW-PPLJNSMQSA-N
MW628.42 g/mol
LogP4.68
Rot. Bonds8

About (3R)-3-benzyl-7-bromo-4-(2-imidazol-1-ylethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;dihydrochloride

(3R)-3-benzyl-7-bromo-4-(2-imidazol-1-ylethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;dihydrochloride (PubChem CID 139823627) has the molecular formula C25H29BrCl2N6O2S and a molecular weight of 628.42 g/mol. Its IUPAC name is (3R)-3-benzyl-7-bromo-4-(2-imidazol-1-ylethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;dihydrochloride.

Molecular Properties

Compound Name(3R)-3-benzyl-7-bromo-4-(2-imidazol-1-ylethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;dihydrochloride
PubChem CID139823627
Molecular FormulaC25H29BrCl2N6O2S
Molecular Weight628.42 g/mol
Exact Mass626.06
IUPAC Name(3R)-3-benzyl-7-bromo-4-(2-imidazol-1-ylethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;dihydrochloride
SMILESCl.Cl.O=S(=O)(CCn1ccnc1)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C25H27BrN6O2S.2ClH/c26-22-6-7-25-21(13-22)15-32(35(33,34)11-10-30-9-8-27-19-30)24(12-20-4-2-1-3-5-20)17-31(25)16-23-14-28-18-29-23;;/h1-9,13-14,18-19,24H,10-12,15-17H2,(H,28,29);2*1H/t24-;;/m1../s1
InChIKeyLRBVVZOOQIOADW-PPLJNSMQSA-N
XLogP4.68
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.42
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide
CID 142177309
4-[2-[[3-benzyl-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]ethyl]morpholine
CID 18422854
(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54149153
ethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate
CID 54019403
3-benzyl-N,N-diethyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carboxamide
CID 18422409
(3R)-3-benzyl-7-bromo-4-methylsulfonyl-1-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride
CID 159141014
N-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide
CID 102010810
(3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride
CID 131723522
(3R)-3-benzyl-4-(4-hydrazinylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 142177491
2-[(3R)-3-benzyl-7-bromo-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-2-(1H-imidazol-5-yl)-N,N-dimethylethanamine
CID 54252166
6-bromo-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-amine
CID 18177091
1-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-benzo[h][1,4]benzodiazepin-4-yl]ethanone
CID 18422740

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-7-bromo-4-(2-imidazol-1-ylethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;dihydrochloride?
The IUPAC name of (3R)-3-benzyl-7-bromo-4-(2-imidazol-1-ylethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;dihydrochloride (CID 139823627) is (3R)-3-benzyl-7-bromo-4-(2-imidazol-1-ylethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;dihydrochloride.
What is the SMILES notation for (3R)-3-benzyl-7-bromo-4-(2-imidazol-1-ylethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;dihydrochloride?
The canonical SMILES for (3R)-3-benzyl-7-bromo-4-(2-imidazol-1-ylethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;dihydrochloride is Cl.Cl.O=S(=O)(CCn1ccnc1)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1.
What is the InChIKey of (3R)-3-benzyl-7-bromo-4-(2-imidazol-1-ylethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;dihydrochloride?
The InChIKey is LRBVVZOOQIOADW-PPLJNSMQSA-N. The full InChI is InChI=1S/C25H27BrN6O2S.2ClH/c26-22-6-7-25-21(13-22)15-32(35(33,34)11-10-30-9-8-27-19-30)24(12-20-4-2-1-3-5-20)17-31(25)16-23-14-28-18-29-23;;/h1-9,13-14,18-19,24H,10-12,15-17H2,(H,28,29);2*1H/t24-;;/m1../s1.
What are the key properties of (3R)-3-benzyl-7-bromo-4-(2-imidazol-1-ylethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;dihydrochloride?
(3R)-3-benzyl-7-bromo-4-(2-imidazol-1-ylethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;dihydrochloride has a molecular weight of 628.42 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-7-bromo-4-(2-imidazol-1-ylethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;dihydrochloride is sourced from PubChem (CID 139823627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).