(9R,12S,20S,22S)-11-cyclopentyl-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione

C39H50FN9O3S — CID 154813887

About (9R,12S,20S,22S)-11-cyclopentyl-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione

(9R,12S,20S,22S)-11-cyclopentyl-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione (PubChem CID 154813887) has the molecular formula C39H50FN9O3S and a molecular weight of 743.95 g/mol. Its IUPAC name is (9R,12S,20S,22S)-11-cyclopentyl-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione.

Molecular Properties

• Compound Name: (9R,12S,20S,22S)-11-cyclopentyl-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione
• PubChem CID: 154813887
• Molecular Formula: C39H50FN9O3S
• Molecular Weight: 743.95 g/mol
• Exact Mass: 743.37
• IUPAC Name: (9R,12S,20S,22S)-11-cyclopentyl-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione
• SMILES: Cc1sc2nc1CC(=O)N[C@@H]1C[C@@H](C(=O)N3CCC(CC3)N3C[C@@H](n4cc(-c5ccc(F)cc5)nn4)C[C@H]3C(=O)N3CCC2CC3)N(C2CCCC2)C1
• InChI: InChI=1S/C39H50FN9O3S/c1-24-32-20-36(50)41-28-18-34(47(21-28)29-4-2-3-5-29)38(51)46-16-12-30(13-17-46)48-22-31(49-23-33(43-44-49)25-6-8-27(40)9-7-25)19-35(48)39(52)45-14-10-26(11-15-45)37(42-32)53-24/h6-9,23,26,28-31,34-35H,2-5,10-22H2,1H3,(H,41,50)/t28-,31+,34+,35+/m1/s1
• InChIKey: QUDFSSTVZBVUJM-ZUJRGWGSSA-N
• XLogP: 3.92
• TPSA: 119.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.95
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (9R,12S,20S,22S)-11-cyclopentyl-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione?

The IUPAC name of (9R,12S,20S,22S)-11-cyclopentyl-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione (CID 154813887) is (9R,12S,20S,22S)-11-cyclopentyl-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione.

What is the SMILES notation for (9R,12S,20S,22S)-11-cyclopentyl-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione?

The canonical SMILES for (9R,12S,20S,22S)-11-cyclopentyl-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione is Cc1sc2nc1CC(=O)N[C@@H]1C[C@@H](C(=O)N3CCC(CC3)N3C[C@@H](n4cc(-c5ccc(F)cc5)nn4)C[C@H]3C(=O)N3CCC2CC3)N(C2CCCC2)C1.

What is the InChIKey of (9R,12S,20S,22S)-11-cyclopentyl-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione?

The InChIKey is QUDFSSTVZBVUJM-ZUJRGWGSSA-N. The full InChI is InChI=1S/C39H50FN9O3S/c1-24-32-20-36(50)41-28-18-34(47(21-28)29-4-2-3-5-29)38(51)46-16-12-30(13-17-46)48-22-31(49-23-33(43-44-49)25-6-8-27(40)9-7-25)19-35(48)39(52)45-14-10-26(11-15-45)37(42-32)53-24/h6-9,23,26,28-31,34-35H,2-5,10-22H2,1H3,(H,41,50)/t28-,31+,34+,35+/m1/s1.

What are the key properties of (9R,12S,20S,22S)-11-cyclopentyl-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione?

(9R,12S,20S,22S)-11-cyclopentyl-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione has a molecular weight of 743.95 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,12S,20S,22S)-11-cyclopentyl-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione is sourced from PubChem (CID 154813887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).