2-(1-bicyclo[1.1.1]pentanyl)-6-chloro-1-[[4-[1-[[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]azepan-4-yl]-1H-imidazol-5-yl]methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

C46H56ClF6N9O4S2 — CID 178123331

About 2-(1-bicyclo[1.1.1]pentanyl)-6-chloro-1-[[4-[1-[[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]azepan-4-yl]-1H-imidazol-5-yl]methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

2-(1-bicyclo[1.1.1]pentanyl)-6-chloro-1-[[4-[1-[[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]azepan-4-yl]-1H-imidazol-5-yl]methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123331) has the molecular formula C46H56ClF6N9O4S2 and a molecular weight of 1012.59 g/mol. Its IUPAC name is 2-(1-bicyclo[1.1.1]pentanyl)-6-chloro-1-[[4-[1-[[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]azepan-4-yl]-1H-imidazol-5-yl]methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

• Compound Name: 2-(1-bicyclo[1.1.1]pentanyl)-6-chloro-1-[[4-[1-[[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]azepan-4-yl]-1H-imidazol-5-yl]methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
• PubChem CID: 178123331
• Molecular Formula: C46H56ClF6N9O4S2
• Molecular Weight: 1012.59 g/mol
• Exact Mass: 1011.35
• IUPAC Name: 2-(1-bicyclo[1.1.1]pentanyl)-6-chloro-1-[[4-[1-[[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]azepan-4-yl]-1H-imidazol-5-yl]methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
• SMILES: O=S(=O)(N1CCCC(c2nc[nH]c2CN2c3ccc(C(F)(F)F)c(Cl)c3CN(S(=O)(=O)C(F)(F)F)CC2C23CC(C2)C3)CC1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCC2CCCC2)C1
• InChI: InChI=1S/C46H56ClF6N9O4S2/c47-42-36-25-59(67(63,64)46(51,52)53)27-41(44-18-31(19-44)20-44)62(40(36)14-13-37(42)45(48,49)50)26-38-43(57-29-56-38)32-9-5-16-58(17-15-32)68(65,66)60-22-33-8-3-4-10-39(33)61(23-34-21-54-28-55-34)35(24-60)12-11-30-6-1-2-7-30/h3-4,8,10,13-14,21,28-32,35,41H,1-2,5-7,9,11-12,15-20,22-27H2,(H,54,55)(H,56,57)
• InChIKey: KMASXXUBBWGKHZ-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 141.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.59
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1-bicyclo[1.1.1]pentanyl)-6-chloro-1-[[4-[1-[[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]azepan-4-yl]-1H-imidazol-5-yl]methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The IUPAC name of 2-(1-bicyclo[1.1.1]pentanyl)-6-chloro-1-[[4-[1-[[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]azepan-4-yl]-1H-imidazol-5-yl]methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123331) is 2-(1-bicyclo[1.1.1]pentanyl)-6-chloro-1-[[4-[1-[[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]azepan-4-yl]-1H-imidazol-5-yl]methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

What is the SMILES notation for 2-(1-bicyclo[1.1.1]pentanyl)-6-chloro-1-[[4-[1-[[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]azepan-4-yl]-1H-imidazol-5-yl]methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The canonical SMILES for 2-(1-bicyclo[1.1.1]pentanyl)-6-chloro-1-[[4-[1-[[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]azepan-4-yl]-1H-imidazol-5-yl]methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(N1CCCC(c2nc[nH]c2CN2c3ccc(C(F)(F)F)c(Cl)c3CN(S(=O)(=O)C(F)(F)F)CC2C23CC(C2)C3)CC1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCC2CCCC2)C1.

What is the InChIKey of 2-(1-bicyclo[1.1.1]pentanyl)-6-chloro-1-[[4-[1-[[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]azepan-4-yl]-1H-imidazol-5-yl]methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The InChIKey is KMASXXUBBWGKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56ClF6N9O4S2/c47-42-36-25-59(67(63,64)46(51,52)53)27-41(44-18-31(19-44)20-44)62(40(36)14-13-37(42)45(48,49)50)26-38-43(57-29-56-38)32-9-5-16-58(17-15-32)68(65,66)60-22-33-8-3-4-10-39(33)61(23-34-21-54-28-55-34)35(24-60)12-11-30-6-1-2-7-30/h3-4,8,10,13-14,21,28-32,35,41H,1-2,5-7,9,11-12,15-20,22-27H2,(H,54,55)(H,56,57).

What are the key properties of 2-(1-bicyclo[1.1.1]pentanyl)-6-chloro-1-[[4-[1-[[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]azepan-4-yl]-1H-imidazol-5-yl]methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?

2-(1-bicyclo[1.1.1]pentanyl)-6-chloro-1-[[4-[1-[[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]azepan-4-yl]-1H-imidazol-5-yl]methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 1012.59 g/mol, XLogP of 9.32, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-bicyclo[1.1.1]pentanyl)-6-chloro-1-[[4-[1-[[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]azepan-4-yl]-1H-imidazol-5-yl]methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).