3-[5-[9-[[4-fluoro-1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C43H50FN9O4S — CID 166461722

About 3-[5-[9-[[4-fluoro-1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[9-[[4-fluoro-1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166461722) has the molecular formula C43H50FN9O4S and a molecular weight of 808.00 g/mol. Its IUPAC name is 3-[5-[9-[[4-fluoro-1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[9-[[4-fluoro-1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 166461722
• Molecular Formula: C43H50FN9O4S
• Molecular Weight: 808.00 g/mol
• Exact Mass: 807.37
• IUPAC Name: 3-[5-[9-[[4-fluoro-1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(N5CCC(F)(CN6CCC7(CC6)CCN(c6ccc8c(c6)n(C)c(=O)n8C6CCC(=O)NC6=O)CC7)CC5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C43H50FN9O4S/c1-26-24-45-37-36-28-4-9-34(47-29(28)5-8-33(36)58-38(37)40(56)46-26)52-21-15-43(44,16-22-52)25-50-17-11-42(12-18-50)13-19-51(20-14-42)27-3-6-30-32(23-27)49(2)41(57)53(30)31-7-10-35(54)48-39(31)55/h3-6,8-9,23,26,31,45H,7,10-22,24-25H2,1-2H3,(H,46,56)(H,48,54,55)/t26-,31?/m1/s1
• InChIKey: YQEOEORAHRTZFR-SYQKMTEESA-N
• XLogP: 5.32
• TPSA: 136.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.00
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[9-[[4-fluoro-1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[9-[[4-fluoro-1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166461722) is 3-[5-[9-[[4-fluoro-1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[9-[[4-fluoro-1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[9-[[4-fluoro-1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@@H]1CNc2c(sc3ccc4nc(N5CCC(F)(CN6CCC7(CC6)CCN(c6ccc8c(c6)n(C)c(=O)n8C6CCC(=O)NC6=O)CC7)CC5)ccc4c23)C(=O)N1.

What is the InChIKey of 3-[5-[9-[[4-fluoro-1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is YQEOEORAHRTZFR-SYQKMTEESA-N. The full InChI is InChI=1S/C43H50FN9O4S/c1-26-24-45-37-36-28-4-9-34(47-29(28)5-8-33(36)58-38(37)40(56)46-26)52-21-15-43(44,16-22-52)25-50-17-11-42(12-18-50)13-19-51(20-14-42)27-3-6-30-32(23-27)49(2)41(57)53(30)31-7-10-35(54)48-39(31)55/h3-6,8-9,23,26,31,45H,7,10-22,24-25H2,1-2H3,(H,46,56)(H,48,54,55)/t26-,31?/m1/s1.

What are the key properties of 3-[5-[9-[[4-fluoro-1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[9-[[4-fluoro-1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 808.00 g/mol, XLogP of 5.32, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[9-[[4-fluoro-1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166461722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).