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

C21H20BrF3N4O2S — CID 18422798

IUPAC3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)CC1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C21H20BrF3N4O2S/c22-17-6-7-20-16(9-17)11-29(32(30,31)21(23,24)25)19(8-15-4-2-1-3-5-15)13-28(20)12-18-10-26-14-27-18/h1-7,9-10,14,19H,8,11-13H2,(H,26,27)
InChIKeyUHOQVJSXUYOZDU-UHFFFAOYSA-N
MW529.38 g/mol
LogP4.46
Rot. Bonds5

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

3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 18422798) has the molecular formula C21H20BrF3N4O2S and a molecular weight of 529.38 g/mol. Its IUPAC name is 3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID18422798
Molecular FormulaC21H20BrF3N4O2S
Molecular Weight529.38 g/mol
Exact Mass528.04
IUPAC Name3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)CC1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C21H20BrF3N4O2S/c22-17-6-7-20-16(9-17)11-29(32(30,31)21(23,24)25)19(8-15-4-2-1-3-5-15)13-28(20)12-18-10-26-14-27-18/h1-7,9-10,14,19H,8,11-13H2,(H,26,27)
InChIKeyUHOQVJSXUYOZDU-UHFFFAOYSA-N
XLogP4.46
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.38
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 18422798) is 3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)CC1Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is UHOQVJSXUYOZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF3N4O2S/c22-17-6-7-20-16(9-17)11-29(32(30,31)21(23,24)25)19(8-15-4-2-1-3-5-15)13-28(20)12-18-10-26-14-27-18/h1-7,9-10,14,19H,8,11-13H2,(H,26,27).
What are the key properties of 3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 529.38 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 18422798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).