7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine

C57H54FN9O4S2 — CID 143258350

About 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine

7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 143258350) has the molecular formula C57H54FN9O4S2 and a molecular weight of 1012.25 g/mol. Its IUPAC name is 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

• Compound Name: 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
• PubChem CID: 143258350
• Molecular Formula: C57H54FN9O4S2
• Molecular Weight: 1012.25 g/mol
• Exact Mass: 1011.37
• IUPAC Name: 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
• SMILES: O=S(=O)(c1ccc(F)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2cccc(-c3ccc4c(c3)CN(S(=O)(=O)c3ccc5cnccc5c3)CC(CCc3ccccc3)N4Cc3cnc[nH]3)c2)C1
• InChI: InChI=1S/C57H54FN9O4S2/c58-49-17-22-54(23-18-49)72(68,69)64-33-47-10-4-5-12-56(47)66(35-50-31-60-39-62-50)53(37-64)20-14-42-9-6-11-43(27-42)44-16-24-57-48(28-44)34-65(73(70,71)55-21-15-46-30-59-26-25-45(46)29-55)38-52(19-13-41-7-2-1-3-8-41)67(57)36-51-32-61-40-63-51/h1-12,15-18,21-32,39-40,52-53H,13-14,19-20,33-38H2,(H,60,62)(H,61,63)
• InChIKey: QPRMQAAPPOVOMU-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 151.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.25
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The IUPAC name of 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 143258350) is 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

What is the SMILES notation for 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The canonical SMILES for 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(c1ccc(F)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2cccc(-c3ccc4c(c3)CN(S(=O)(=O)c3ccc5cnccc5c3)CC(CCc3ccccc3)N4Cc3cnc[nH]3)c2)C1.

What is the InChIKey of 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The InChIKey is QPRMQAAPPOVOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54FN9O4S2/c58-49-17-22-54(23-18-49)72(68,69)64-33-47-10-4-5-12-56(47)66(35-50-31-60-39-62-50)53(37-64)20-14-42-9-6-11-43(27-42)44-16-24-57-48(28-44)34-65(73(70,71)55-21-15-46-30-59-26-25-45(46)29-55)38-52(19-13-41-7-2-1-3-8-41)67(57)36-51-32-61-40-63-51/h1-12,15-18,21-32,39-40,52-53H,13-14,19-20,33-38H2,(H,60,62)(H,61,63).

What are the key properties of 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 1012.25 g/mol, XLogP of 9.91, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 143258350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).