3-[5-[4-[3,3-difluoro-1-(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]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C36H37F2N9O4S — CID 166461287

About 3-[5-[4-[3,3-difluoro-1-(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]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[4-[3,3-difluoro-1-(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]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166461287) has the molecular formula C36H37F2N9O4S and a molecular weight of 729.81 g/mol. Its IUPAC name is 3-[5-[4-[3,3-difluoro-1-(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]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[3,3-difluoro-1-(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]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 166461287
• Molecular Formula: C36H37F2N9O4S
• Molecular Weight: 729.81 g/mol
• Exact Mass: 729.27
• IUPAC Name: 3-[5-[4-[3,3-difluoro-1-(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]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCN(C4CCN(c5ccc6c(ccc7sc8c(c76)NCCNC8=O)n5)CC4(F)F)CC3)cc21
• InChI: InChI=1S/C36H37F2N9O4S/c1-43-25-18-20(2-5-23(25)47(35(43)51)24-6-9-29(48)42-33(24)49)44-14-16-45(17-15-44)27-10-13-46(19-36(27,37)38)28-8-3-21-22(41-28)4-7-26-30(21)31-32(52-26)34(50)40-12-11-39-31/h2-5,7-8,18,24,27,39H,6,9-17,19H2,1H3,(H,40,50)(H,42,48,49)
• InChIKey: RVMSJWIYFGQHHG-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 136.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.81
LogP ≤ 5	3.27
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-[4-[3,3-difluoro-1-(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]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[3,3-difluoro-1-(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]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166461287) is 3-[5-[4-[3,3-difluoro-1-(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]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[3,3-difluoro-1-(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]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[3,3-difluoro-1-(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]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCN(C4CCN(c5ccc6c(ccc7sc8c(c76)NCCNC8=O)n5)CC4(F)F)CC3)cc21.

What is the InChIKey of 3-[5-[4-[3,3-difluoro-1-(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]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is RVMSJWIYFGQHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F2N9O4S/c1-43-25-18-20(2-5-23(25)47(35(43)51)24-6-9-29(48)42-33(24)49)44-14-16-45(17-15-44)27-10-13-46(19-36(27,37)38)28-8-3-21-22(41-28)4-7-26-30(21)31-32(52-26)34(50)40-12-11-39-31/h2-5,7-8,18,24,27,39H,6,9-17,19H2,1H3,(H,40,50)(H,42,48,49).

What are the key properties of 3-[5-[4-[3,3-difluoro-1-(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]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[4-[3,3-difluoro-1-(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]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 729.81 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[3,3-difluoro-1-(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]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166461287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).