(2R)-6-fluoro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

C23H24F4N4O2S — CID 178123362

IUPAC(2R)-6-fluoro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCn1cnc(CN2c3cccc(F)c3CN(S(=O)(=O)C(F)(F)F)C[C@H]2CCc2ccccc2)c1
InChIInChI=1S/C23H24F4N4O2S/c1-29-12-18(28-16-29)13-31-19(11-10-17-6-3-2-4-7-17)14-30(34(32,33)23(25,26)27)15-20-21(24)8-5-9-22(20)31/h2-9,12,16,19H,10-11,13-15H2,1H3/t19-/m1/s1
InChIKeyBUIMRMVJASAWII-LJQANCHMSA-N
MW496.53 g/mol
LogP4.23
Rot. Bonds6

About (2R)-6-fluoro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

(2R)-6-fluoro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123362) has the molecular formula C23H24F4N4O2S and a molecular weight of 496.53 g/mol. Its IUPAC name is (2R)-6-fluoro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2R)-6-fluoro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123362
Molecular FormulaC23H24F4N4O2S
Molecular Weight496.53 g/mol
Exact Mass496.16
IUPAC Name(2R)-6-fluoro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCn1cnc(CN2c3cccc(F)c3CN(S(=O)(=O)C(F)(F)F)C[C@H]2CCc2ccccc2)c1
InChIInChI=1S/C23H24F4N4O2S/c1-29-12-18(28-16-29)13-31-19(11-10-17-6-3-2-4-7-17)14-30(34(32,33)23(25,26)27)15-20-21(24)8-5-9-22(20)31/h2-9,12,16,19H,10-11,13-15H2,1H3/t19-/m1/s1
InChIKeyBUIMRMVJASAWII-LJQANCHMSA-N
XLogP4.23
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(2-cyclopentylethyl)-6-methoxy-1-[(1-methylimidazol-4-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123897
2-[[6-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-pyrimidin-6-one
CID 178124548
(2S)-1-(1H-imidazol-5-ylmethyl)-6-(2-methoxyethoxy)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123313
7-chloro-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123267
(2S)-1-(1H-imidazol-5-ylmethyl)-2-(3-phenylpropyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123749
(2S)-1-(1H-imidazol-5-ylmethyl)-8-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123290
1-(1H-imidazol-5-ylmethyl)-7-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123711
7-chloro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 178123298
1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124004
5-[[2-(1-bicyclo[1.1.1]pentanyl)-6-fluoro-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-imidazol-2-amine
CID 178124044
4-(4-fluorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 10391432
2-[[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-amine
CID 178124463

Frequently Asked Questions

What is the IUPAC name of (2R)-6-fluoro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (2R)-6-fluoro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123362) is (2R)-6-fluoro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2R)-6-fluoro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2R)-6-fluoro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is Cn1cnc(CN2c3cccc(F)c3CN(S(=O)(=O)C(F)(F)F)C[C@H]2CCc2ccccc2)c1.
What is the InChIKey of (2R)-6-fluoro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is BUIMRMVJASAWII-LJQANCHMSA-N. The full InChI is InChI=1S/C23H24F4N4O2S/c1-29-12-18(28-16-29)13-31-19(11-10-17-6-3-2-4-7-17)14-30(34(32,33)23(25,26)27)15-20-21(24)8-5-9-22(20)31/h2-9,12,16,19H,10-11,13-15H2,1H3/t19-/m1/s1.
What are the key properties of (2R)-6-fluoro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
(2R)-6-fluoro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 496.53 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-fluoro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).