(2R)-1-(1H-imidazol-5-ylmethyl)-7-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

C23H25F3N4O3S — CID 178123638

IUPAC(2R)-1-(1H-imidazol-5-ylmethyl)-7-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCOc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)C[C@@H](CCc1ccccc1)N2Cc1cnc[nH]1
InChIInChI=1S/C23H25F3N4O3S/c1-33-21-9-10-22-18(11-21)13-29(34(31,32)23(24,25)26)15-20(8-7-17-5-3-2-4-6-17)30(22)14-19-12-27-16-28-19/h2-6,9-12,16,20H,7-8,13-15H2,1H3,(H,27,28)/t20-/m1/s1
InChIKeyMIWUFNSTPNIJBA-HXUWFJFHSA-N
MW494.54 g/mol
LogP4.09
Rot. Bonds7

About (2R)-1-(1H-imidazol-5-ylmethyl)-7-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

(2R)-1-(1H-imidazol-5-ylmethyl)-7-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123638) has the molecular formula C23H25F3N4O3S and a molecular weight of 494.54 g/mol. Its IUPAC name is (2R)-1-(1H-imidazol-5-ylmethyl)-7-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2R)-1-(1H-imidazol-5-ylmethyl)-7-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123638
Molecular FormulaC23H25F3N4O3S
Molecular Weight494.54 g/mol
Exact Mass494.16
IUPAC Name(2R)-1-(1H-imidazol-5-ylmethyl)-7-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCOc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)C[C@@H](CCc1ccccc1)N2Cc1cnc[nH]1
InChIInChI=1S/C23H25F3N4O3S/c1-33-21-9-10-22-18(11-21)13-29(34(31,32)23(24,25)26)15-20(8-7-17-5-3-2-4-6-17)30(22)14-19-12-27-16-28-19/h2-6,9-12,16,20H,7-8,13-15H2,1H3,(H,27,28)/t20-/m1/s1
InChIKeyMIWUFNSTPNIJBA-HXUWFJFHSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1H-imidazol-5-ylmethyl)-7-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (2R)-1-(1H-imidazol-5-ylmethyl)-7-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123638) is (2R)-1-(1H-imidazol-5-ylmethyl)-7-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2R)-1-(1H-imidazol-5-ylmethyl)-7-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2R)-1-(1H-imidazol-5-ylmethyl)-7-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is COc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)C[C@@H](CCc1ccccc1)N2Cc1cnc[nH]1.
What is the InChIKey of (2R)-1-(1H-imidazol-5-ylmethyl)-7-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is MIWUFNSTPNIJBA-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25F3N4O3S/c1-33-21-9-10-22-18(11-21)13-29(34(31,32)23(24,25)26)15-20(8-7-17-5-3-2-4-6-17)30(22)14-19-12-27-16-28-19/h2-6,9-12,16,20H,7-8,13-15H2,1H3,(H,27,28)/t20-/m1/s1.
What are the key properties of (2R)-1-(1H-imidazol-5-ylmethyl)-7-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
(2R)-1-(1H-imidazol-5-ylmethyl)-7-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 (2R)-1-(1H-imidazol-5-ylmethyl)-7-methoxy-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).