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]-methylamino]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane

C40H47F2N9O4S — CID 166461649

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]-methylamino]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane

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]-methylamino]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane (PubChem CID 166461649) has the molecular formula C40H47F2N9O4S and a molecular weight of 787.94 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]-methylamino]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane.

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]-methylamino]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane
• PubChem CID: 166461649
• Molecular Formula: C40H47F2N9O4S
• Molecular Weight: 787.94 g/mol
• Exact Mass: 787.34
• 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]-methylamino]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane
• SMILES: CC.CN(C1CCN(c2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)CC1)C1CCN(c2ccc3c(ccc4sc5c(c43)NCCNC5=O)n2)CC1(F)F
• InChI: InChI=1S/C38H41F2N9O4S.C2H6/c1-45(21-11-16-47(17-12-21)22-3-6-25-27(19-22)46(2)37(53)49(25)26-7-10-31(50)44-35(26)51)29-13-18-48(20-38(29,39)40)30-9-4-23-24(43-30)5-8-28-32(23)33-34(54-28)36(52)42-15-14-41-33;1-2/h3-6,8-9,19,21,26,29,41H,7,10-18,20H2,1-2H3,(H,42,52)(H,44,50,51);1-2H3
• InChIKey: ZVMQTKWFVFBUDO-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 136.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.94
LogP ≤ 5	5.08
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]-methylamino]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane?

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]-methylamino]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane (CID 166461649) 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]-methylamino]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane.

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]-methylamino]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane?

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]-methylamino]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane is CC.CN(C1CCN(c2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)CC1)C1CCN(c2ccc3c(ccc4sc5c(c43)NCCNC5=O)n2)CC1(F)F.

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]-methylamino]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane?

The InChIKey is ZVMQTKWFVFBUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F2N9O4S.C2H6/c1-45(21-11-16-47(17-12-21)22-3-6-25-27(19-22)46(2)37(53)49(25)26-7-10-31(50)44-35(26)51)29-13-18-48(20-38(29,39)40)30-9-4-23-24(43-30)5-8-28-32(23)33-34(54-28)36(52)42-15-14-41-33;1-2/h3-6,8-9,19,21,26,29,41H,7,10-18,20H2,1-2H3,(H,42,52)(H,44,50,51);1-2H3.

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]-methylamino]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane?

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]-methylamino]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane has a molecular weight of 787.94 g/mol, XLogP of 5.08, 5 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]-methylamino]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane is sourced from PubChem (CID 166461649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).