3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine

C28H30N4O2S — CID 18422607

IUPAC3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCn1cncc1CN1CC(Cc2ccccc2)N(S(C)(=O)=O)Cc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C28H30N4O2S/c1-30-21-29-17-27(30)20-31-19-26(15-22-9-5-3-6-10-22)32(35(2,33)34)18-25-16-24(13-14-28(25)31)23-11-7-4-8-12-23/h3-14,16-17,21,26H,15,18-20H2,1-2H3
InChIKeyCVKSHANRMVJWBS-UHFFFAOYSA-N
MW486.64 g/mol
LogP4.48
Rot. Bonds6

About 3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine

3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 18422607) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is 3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID18422607
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Name3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCn1cncc1CN1CC(Cc2ccccc2)N(S(C)(=O)=O)Cc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C28H30N4O2S/c1-30-21-29-17-27(30)20-31-19-26(15-22-9-5-3-6-10-22)32(35(2,33)34)18-25-16-24(13-14-28(25)31)23-11-7-4-8-12-23/h3-14,16-17,21,26H,15,18-20H2,1-2H3
InChIKeyCVKSHANRMVJWBS-UHFFFAOYSA-N
XLogP4.48
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[[(3R)-7-(3,5-difluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenol
CID 71457055
(3R)-3-benzyl-7-bromo-4-methylsulfonyl-1-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride
CID 159141014
3-benzyl-N,N-diethyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carboxamide
CID 18422409
[4-[[(3R)-7-(5-formylfuran-2-yl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] N-benzylcarbamate
CID 51351830
3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide
CID 142177309
7-bromo-3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 57268884
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
ethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate
CID 54019403
(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54149153
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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 18422607) is 3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine is Cn1cncc1CN1CC(Cc2ccccc2)N(S(C)(=O)=O)Cc2cc(-c3ccccc3)ccc21.
What is the InChIKey of 3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is CVKSHANRMVJWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-30-21-29-17-27(30)20-31-19-26(15-22-9-5-3-6-10-22)32(35(2,33)34)18-25-16-24(13-14-28(25)31)23-11-7-4-8-12-23/h3-14,16-17,21,26H,15,18-20H2,1-2H3.
What are the key properties of 3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine?
3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 486.64 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 18422607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).