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

C23H25F3N4O3S — CID 178123247

IUPAC1-(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(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)
InChIKeyAGFIOYKNTIMFBZ-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.09
Rot. Bonds7

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

1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123247) has the molecular formula C23H25F3N4O3S and a molecular weight of 494.54 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123247
Molecular FormulaC23H25F3N4O3S
Molecular Weight494.54 g/mol
Exact Mass494.16
IUPAC Name1-(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(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)
InChIKeyAGFIOYKNTIMFBZ-UHFFFAOYSA-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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Related Compounds

1-[4-(1H-Imidazol-4-ylmethyl)-benzyl]-3-(3-methoxy-phenyl)-urea
CID 9819139
7-Bromo-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-3-(4-methoxy-benzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10601641
1-(1H-imidazol-5-ylmethyl)-4-(4-methoxyphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 44265180
N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-phenylmethoxyaniline
CID 24947897
4-(1H-imidazol-5-yl)-N-[(4-methoxyphenyl)methylsulfamoyl]butan-1-amine
CID 44335866
N-[[3-[(2-amino-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-4-fluoro-3-phenylaniline
CID 72545578
(3-Benzyloxy-phenyl)-(3H-imidazol-4-ylmethyl)-isopropyl-amine
CID 24947519
N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(trifluoromethoxy)aniline
CID 24947520
3-(difluoromethoxy)-N-(1H-imidazol-5-ylmethyl)-N-methylaniline
CID 24947895
N-(1H-imidazol-5-ylmethyl)-N-methyl-3-phenylmethoxyaniline
CID 24947896
3-(difluoromethoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
CID 24948076
4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-phenoxy-N-propan-2-ylaniline
CID 24948080

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123247) is 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 1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 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(CCc1ccccc1)CN(S(=O)(=O)C(F)(F)F)C2.
What is the InChIKey of 1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is AGFIOYKNTIMFBZ-UHFFFAOYSA-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).
What are the key properties of 1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
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 1-(1H-imidazol-5-ylmethyl)-8-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).