(2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(triazol-2-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

C21H22F3N7O2S — CID 178124205

About (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(triazol-2-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

(2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(triazol-2-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178124205) has the molecular formula C21H22F3N7O2S and a molecular weight of 493.52 g/mol. Its IUPAC name is (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(triazol-2-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

• Compound Name: (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(triazol-2-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
• PubChem CID: 178124205
• Molecular Formula: C21H22F3N7O2S
• Molecular Weight: 493.52 g/mol
• Exact Mass: 493.15
• IUPAC Name: (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(triazol-2-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
• SMILES: O=S(=O)(N1Cc2cc(-n3nccn3)ccc2N(Cc2cnc[nH]2)[C@H](C23CC(C2)C3)C1)C(F)(F)F
• InChI: InChI=1S/C21H22F3N7O2S/c22-21(23,24)34(32,33)29-10-15-5-17(31-27-3-4-28-31)1-2-18(15)30(11-16-9-25-13-26-16)19(12-29)20-6-14(7-20)8-20/h1-5,9,13-14,19H,6-8,10-12H2,(H,25,26)/t14?,19-,20?/m0/s1
• InChIKey: RBLMCCSWRBGEDI-JEFDNNSCSA-N
• XLogP: 2.83
• TPSA: 100.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(triazol-2-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The IUPAC name of (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(triazol-2-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178124205) is (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(triazol-2-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

What is the SMILES notation for (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(triazol-2-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The canonical SMILES for (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(triazol-2-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(N1Cc2cc(-n3nccn3)ccc2N(Cc2cnc[nH]2)[C@H](C23CC(C2)C3)C1)C(F)(F)F.

What is the InChIKey of (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(triazol-2-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The InChIKey is RBLMCCSWRBGEDI-JEFDNNSCSA-N. The full InChI is InChI=1S/C21H22F3N7O2S/c22-21(23,24)34(32,33)29-10-15-5-17(31-27-3-4-28-31)1-2-18(15)30(11-16-9-25-13-26-16)19(12-29)20-6-14(7-20)8-20/h1-5,9,13-14,19H,6-8,10-12H2,(H,25,26)/t14?,19-,20?/m0/s1.

What are the key properties of (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(triazol-2-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?

(2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(triazol-2-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 493.52 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(triazol-2-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178124205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).