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

C21H21BrClF3N4O2S — CID 162332121

IUPAC(3R)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride
SMILESCl.O=S(=O)(N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C21H20BrF3N4O2S.ClH/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);1H/t19-;/m1./s1
InChIKeyBIEPXECKXDOLFH-FSRHSHDFSA-N
MW565.84 g/mol
LogP4.88
Rot. Bonds5

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

(3R)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride (PubChem CID 162332121) has the molecular formula C21H21BrClF3N4O2S and a molecular weight of 565.84 g/mol. Its IUPAC name is (3R)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride.

Molecular Properties

Compound Name(3R)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride
PubChem CID162332121
Molecular FormulaC21H21BrClF3N4O2S
Molecular Weight565.84 g/mol
Exact Mass564.02
IUPAC Name(3R)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride
SMILESCl.O=S(=O)(N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C21H20BrF3N4O2S.ClH/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);1H/t19-;/m1./s1
InChIKeyBIEPXECKXDOLFH-FSRHSHDFSA-N
XLogP4.88
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.84
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride?
The IUPAC name of (3R)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride (CID 162332121) is (3R)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride.
What is the SMILES notation for (3R)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride?
The canonical SMILES for (3R)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride is Cl.O=S(=O)(N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1)C(F)(F)F.
What is the InChIKey of (3R)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride?
The InChIKey is BIEPXECKXDOLFH-FSRHSHDFSA-N. The full InChI is InChI=1S/C21H20BrF3N4O2S.ClH/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);1H/t19-;/m1./s1.
What are the key properties of (3R)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride?
(3R)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride has a molecular weight of 565.84 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride is sourced from PubChem (CID 162332121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).