(2S)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

C23H25F3N4O3S — CID 178123513

IUPAC(2S)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCOc1ccc2c(c1)N(Cc1cnc[nH]1)[C@@H](CCc1ccccc1)CN(S(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C23H25F3N4O3S/c1-33-21-10-8-18-13-29(34(31,32)23(24,25)26)15-20(9-7-17-5-3-2-4-6-17)30(22(18)11-21)14-19-12-27-16-28-19/h2-6,8,10-12,16,20H,7,9,13-15H2,1H3,(H,27,28)/t20-/m0/s1
InChIKeyAGFIOYKNTIMFBZ-FQEVSTJZSA-N
MW494.54 g/mol
LogP4.09
Rot. Bonds7

About (2S)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

(2S)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123513) has the molecular formula C23H25F3N4O3S and a molecular weight of 494.54 g/mol. Its IUPAC name is (2S)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2S)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123513
Molecular FormulaC23H25F3N4O3S
Molecular Weight494.54 g/mol
Exact Mass494.16
IUPAC Name(2S)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCOc1ccc2c(c1)N(Cc1cnc[nH]1)[C@@H](CCc1ccccc1)CN(S(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C23H25F3N4O3S/c1-33-21-10-8-18-13-29(34(31,32)23(24,25)26)15-20(9-7-17-5-3-2-4-6-17)30(22(18)11-21)14-19-12-27-16-28-19/h2-6,8,10-12,16,20H,7,9,13-15H2,1H3,(H,27,28)/t20-/m0/s1
InChIKeyAGFIOYKNTIMFBZ-FQEVSTJZSA-N
XLogP4.09
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (2S)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123513) is (2S)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2S)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2S)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is COc1ccc2c(c1)N(Cc1cnc[nH]1)[C@@H](CCc1ccccc1)CN(S(=O)(=O)C(F)(F)F)C2.
What is the InChIKey of (2S)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is AGFIOYKNTIMFBZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25F3N4O3S/c1-33-21-10-8-18-13-29(34(31,32)23(24,25)26)15-20(9-7-17-5-3-2-4-6-17)30(22(18)11-21)14-19-12-27-16-28-19/h2-6,8,10-12,16,20H,7,9,13-15H2,1H3,(H,27,28)/t20-/m0/s1.
What are the key properties of (2S)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
(2S)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 494.54 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).