7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine

C50H53FN8O4S2 — CID 143199557

About 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine

7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 143199557) has the molecular formula C50H53FN8O4S2 and a molecular weight of 913.16 g/mol. Its IUPAC name is 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

• Compound Name: 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
• PubChem CID: 143199557
• Molecular Formula: C50H53FN8O4S2
• Molecular Weight: 913.16 g/mol
• Exact Mass: 912.36
• IUPAC Name: 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
• SMILES: Cc1ncc(CN2c3ccccc3CN(S(=O)(=O)c3ccc(F)cc3)CC2CCc2cccc(-c3ccc4c(c3)CN(S(C)(=O)=O)CC(CCc3ccccc3)N4Cc3cnc[nH]3)c2)[nH]1
• InChI: InChI=1S/C50H53FN8O4S2/c1-36-53-28-45(55-36)32-59-47(34-57(29-41-12-6-7-14-49(41)59)65(62,63)48-22-18-43(51)19-23-48)21-16-38-11-8-13-39(25-38)40-17-24-50-42(26-40)30-56(64(2,60)61)33-46(20-15-37-9-4-3-5-10-37)58(50)31-44-27-52-35-54-44/h3-14,17-19,22-28,35,46-47H,15-16,20-21,29-34H2,1-2H3,(H,52,54)(H,53,55)
• InChIKey: ZBORKZPERYNDGM-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 138.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.16
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The IUPAC name of 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 143199557) is 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

What is the SMILES notation for 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The canonical SMILES for 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is Cc1ncc(CN2c3ccccc3CN(S(=O)(=O)c3ccc(F)cc3)CC2CCc2cccc(-c3ccc4c(c3)CN(S(C)(=O)=O)CC(CCc3ccccc3)N4Cc3cnc[nH]3)c2)[nH]1.

What is the InChIKey of 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The InChIKey is ZBORKZPERYNDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53FN8O4S2/c1-36-53-28-45(55-36)32-59-47(34-57(29-41-12-6-7-14-49(41)59)65(62,63)48-22-18-43(51)19-23-48)21-16-38-11-8-13-39(25-38)40-17-24-50-42(26-40)30-56(64(2,60)61)33-46(20-15-37-9-4-3-5-10-37)58(50)31-44-27-52-35-54-44/h3-14,17-19,22-28,35,46-47H,15-16,20-21,29-34H2,1-2H3,(H,52,54)(H,53,55).

What are the key properties of 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 913.16 g/mol, XLogP of 8.24, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 143199557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).