(3R)-3-benzyl-7-bromo-4-methylsulfonyl-1-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride

C23H25BrClN3O2S — CID 159141014

IUPAC(3R)-3-benzyl-7-bromo-4-methylsulfonyl-1-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride
SMILESCS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2ccccn2)C[C@H]1Cc1ccccc1.Cl
InChIInChI=1S/C23H24BrN3O2S.ClH/c1-30(28,29)27-15-19-14-20(24)10-11-23(19)26(16-21-9-5-6-12-25-21)17-22(27)13-18-7-3-2-4-8-18;/h2-12,14,22H,13,15-17H2,1H3;1H/t22-;/m1./s1
InChIKeyKICALAQVTMBZCI-VZYDHVRKSA-N
MW522.90 g/mol
LogP4.66
Rot. Bonds5

About (3R)-3-benzyl-7-bromo-4-methylsulfonyl-1-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride

(3R)-3-benzyl-7-bromo-4-methylsulfonyl-1-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride (PubChem CID 159141014) has the molecular formula C23H25BrClN3O2S and a molecular weight of 522.90 g/mol. Its IUPAC name is (3R)-3-benzyl-7-bromo-4-methylsulfonyl-1-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride.

Molecular Properties

Compound Name(3R)-3-benzyl-7-bromo-4-methylsulfonyl-1-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride
PubChem CID159141014
Molecular FormulaC23H25BrClN3O2S
Molecular Weight522.90 g/mol
Exact Mass521.05
IUPAC Name(3R)-3-benzyl-7-bromo-4-methylsulfonyl-1-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride
SMILESCS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2ccccn2)C[C@H]1Cc1ccccc1.Cl
InChIInChI=1S/C23H24BrN3O2S.ClH/c1-30(28,29)27-15-19-14-20(24)10-11-23(19)26(16-21-9-5-6-12-25-21)17-22(27)13-18-7-3-2-4-8-18;/h2-12,14,22H,13,15-17H2,1H3;1H/t22-;/m1./s1
InChIKeyKICALAQVTMBZCI-VZYDHVRKSA-N
XLogP4.66
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.90
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-bromo-3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 57268884
7-bromo-3-[(2-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 57119669
3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide
CID 142177309
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
(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
N-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide
CID 102010810
3-benzyl-N,N-diethyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carboxamide
CID 18422409
(3R)-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;trihydrochloride
CID 139823591
4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 18422511
7-bromo-4-methylsulfonyl-3-(phenoxymethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine
CID 18422590
(3R)-3-benzyl-1-[2-(4-cyanophenyl)-1-(1H-imidazol-2-yl)ethyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54059916
ethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate
CID 54019403

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-7-bromo-4-methylsulfonyl-1-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride?
The IUPAC name of (3R)-3-benzyl-7-bromo-4-methylsulfonyl-1-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride (CID 159141014) is (3R)-3-benzyl-7-bromo-4-methylsulfonyl-1-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride.
What is the SMILES notation for (3R)-3-benzyl-7-bromo-4-methylsulfonyl-1-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride?
The canonical SMILES for (3R)-3-benzyl-7-bromo-4-methylsulfonyl-1-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride is CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2ccccn2)C[C@H]1Cc1ccccc1.Cl.
What is the InChIKey of (3R)-3-benzyl-7-bromo-4-methylsulfonyl-1-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride?
The InChIKey is KICALAQVTMBZCI-VZYDHVRKSA-N. The full InChI is InChI=1S/C23H24BrN3O2S.ClH/c1-30(28,29)27-15-19-14-20(24)10-11-23(19)26(16-21-9-5-6-12-25-21)17-22(27)13-18-7-3-2-4-8-18;/h2-12,14,22H,13,15-17H2,1H3;1H/t22-;/m1./s1.
What are the key properties of (3R)-3-benzyl-7-bromo-4-methylsulfonyl-1-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride?
(3R)-3-benzyl-7-bromo-4-methylsulfonyl-1-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride has a molecular weight of 522.90 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-7-bromo-4-methylsulfonyl-1-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride is sourced from PubChem (CID 159141014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).