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

C43H45FN10O4S — CID 175617674

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

3-[5-[4-[[4-[3-fluoro-5-[(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]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 175617674) has the molecular formula C43H45FN10O4S and a molecular weight of 816.96 g/mol. Its IUPAC name is 3-[5-[4-[[4-[3-fluoro-5-[(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]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[[4-[3-fluoro-5-[(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]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 175617674
• Molecular Formula: C43H45FN10O4S
• Molecular Weight: 816.96 g/mol
• Exact Mass: 816.33
• IUPAC Name: 3-[5-[4-[[4-[3-fluoro-5-[(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]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(-c5cnc(N6CCN(CC7CCN(c8ccc9c(c8)n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)CC6)c(F)c5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C43H45FN10O4S/c1-24-21-45-38-37-28-4-5-30(48-31(28)6-9-35(37)59-39(38)42(57)47-24)26-19-29(44)40(46-22-26)53-17-15-51(16-18-53)23-25-11-13-52(14-12-25)27-3-7-32-34(20-27)50(2)43(58)54(32)33-8-10-36(55)49-41(33)56/h3-7,9,19-20,22,24-25,33,45H,8,10-18,21,23H2,1-2H3,(H,47,57)(H,49,55,56)/t24-,33?/m1/s1
• InChIKey: SLXFGTXQQQAJHR-HVQYUPJGSA-N
• XLogP: 4.86
• TPSA: 149.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.96
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[[4-[3-fluoro-5-[(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]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[[4-[3-fluoro-5-[(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]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 175617674) is 3-[5-[4-[[4-[3-fluoro-5-[(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]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[4-[[4-[3-fluoro-5-[(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]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@@H]1CNc2c(sc3ccc4nc(-c5cnc(N6CCN(CC7CCN(c8ccc9c(c8)n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)CC6)c(F)c5)ccc4c23)C(=O)N1.

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

The InChIKey is SLXFGTXQQQAJHR-HVQYUPJGSA-N. The full InChI is InChI=1S/C43H45FN10O4S/c1-24-21-45-38-37-28-4-5-30(48-31(28)6-9-35(37)59-39(38)42(57)47-24)26-19-29(44)40(46-22-26)53-17-15-51(16-18-53)23-25-11-13-52(14-12-25)27-3-7-32-34(20-27)50(2)43(58)54(32)33-8-10-36(55)49-41(33)56/h3-7,9,19-20,22,24-25,33,45H,8,10-18,21,23H2,1-2H3,(H,47,57)(H,49,55,56)/t24-,33?/m1/s1.

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

3-[5-[4-[[4-[3-fluoro-5-[(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]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 816.96 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[4-[3-fluoro-5-[(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]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 175617674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).