3-[4-[4-[[4-(2-fluorophenyl)-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C43H45FN8O4 — CID 167289083

About 3-[4-[4-[[4-(2-fluorophenyl)-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[4-[[4-(2-fluorophenyl)-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 167289083) has the molecular formula C43H45FN8O4 and a molecular weight of 756.88 g/mol. Its IUPAC name is 3-[4-[4-[[4-(2-fluorophenyl)-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[[4-(2-fluorophenyl)-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 167289083
• Molecular Formula: C43H45FN8O4
• Molecular Weight: 756.88 g/mol
• Exact Mass: 756.35
• IUPAC Name: 3-[4-[4-[[4-(2-fluorophenyl)-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCC(CN4CCC5(CC4)CNC(=O)c4c5[nH]c5c4CCc4cnc(-c6ccccc6F)cc4-5)CC3)c21
• InChI: InChI=1S/C43H45FN8O4/c1-49-38-32(7-4-8-33(38)52(42(49)56)34-11-12-35(53)47-40(34)54)51-17-13-25(14-18-51)23-50-19-15-43(16-20-50)24-46-41(55)36-28-10-9-26-22-45-31(27-5-2-3-6-30(27)44)21-29(26)37(28)48-39(36)43/h2-8,21-22,25,34,48H,9-20,23-24H2,1H3,(H,46,55)(H,47,53,54)
• InChIKey: AYEQPFAWZVMBLG-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 137.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.88
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[4-(2-fluorophenyl)-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[[4-(2-fluorophenyl)-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 167289083) is 3-[4-[4-[[4-(2-fluorophenyl)-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[[4-(2-fluorophenyl)-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[[4-(2-fluorophenyl)-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCC(CN4CCC5(CC4)CNC(=O)c4c5[nH]c5c4CCc4cnc(-c6ccccc6F)cc4-5)CC3)c21.

What is the InChIKey of 3-[4-[4-[[4-(2-fluorophenyl)-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is AYEQPFAWZVMBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45FN8O4/c1-49-38-32(7-4-8-33(38)52(42(49)56)34-11-12-35(53)47-40(34)54)51-17-13-25(14-18-51)23-50-19-15-43(16-20-50)24-46-41(55)36-28-10-9-26-22-45-31(27-5-2-3-6-30(27)44)21-29(26)37(28)48-39(36)43/h2-8,21-22,25,34,48H,9-20,23-24H2,1H3,(H,46,55)(H,47,53,54).

What are the key properties of 3-[4-[4-[[4-(2-fluorophenyl)-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[4-[[4-(2-fluorophenyl)-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 756.88 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[4-(2-fluorophenyl)-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167289083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).