1-[7-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxyethyl]-1-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-2-yl]-7-[[4-[(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]piperazin-1-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione

C79H81FN18O8S — CID 175617705

About 1-[7-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxyethyl]-1-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-2-yl]-7-[[4-[(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]piperazin-1-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione

1-[7-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxyethyl]-1-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-2-yl]-7-[[4-[(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]piperazin-1-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione (PubChem CID 175617705) has the molecular formula C79H81FN18O8S and a molecular weight of 1461.70 g/mol. Its IUPAC name is 1-[7-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxyethyl]-1-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-2-yl]-7-[[4-[(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]piperazin-1-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[7-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxyethyl]-1-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-2-yl]-7-[[4-[(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]piperazin-1-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 175617705
• Molecular Formula: C79H81FN18O8S
• Molecular Weight: 1461.70 g/mol
• Exact Mass: 1460.62
• IUPAC Name: 1-[7-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxyethyl]-1-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-2-yl]-7-[[4-[(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]piperazin-1-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(N5CCN(CC6CCC7(CC6C6CN(CCOc8cccc9c8n(C)c(=O)n9C8CCC(=O)NC8=O)CCN6c6ccc(-c8nccc(-c9cc%10c([nH]9)C9(CC9)CNC%10=O)n8)c(F)c6)CN(c6ccc8c(N9CCC(=O)NC9=O)cncc8c6)C7)CC5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C79H81FN18O8S/c1-44-36-83-68-67-51-10-14-64(86-55(51)11-13-63(67)107-70(68)75(103)85-44)94-27-24-92(25-28-94)39-45-16-19-78(42-95(43-78)47-6-8-49-46(32-47)37-81-38-60(49)97-23-18-66(100)90-76(97)104)35-53(45)61-40-93(30-31-106-62-5-3-4-58-69(62)91(2)77(105)98(58)59-12-15-65(99)89-74(59)102)26-29-96(61)48-7-9-50(54(80)33-48)72-82-22-17-56(88-72)57-34-52-71(87-57)79(20-21-79)41-84-73(52)101/h3-11,13-14,17,22,32-34,37-38,44-45,53,59,61,83,87H,12,15-16,18-21,23-31,35-36,39-43H2,1-2H3,(H,84,101)(H,85,103)(H,89,99,102)(H,90,100,104)/t44-,45?,53?,59?,61?/m1/s1
• InChIKey: MYJCQSDMSFHQGT-AIYDIRQHSA-N
• XLogP: 8.30
• TPSA: 285.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1461.70
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxyethyl]-1-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-2-yl]-7-[[4-[(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]piperazin-1-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[7-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxyethyl]-1-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-2-yl]-7-[[4-[(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]piperazin-1-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione (CID 175617705) is 1-[7-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxyethyl]-1-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-2-yl]-7-[[4-[(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]piperazin-1-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[7-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxyethyl]-1-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-2-yl]-7-[[4-[(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]piperazin-1-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[7-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxyethyl]-1-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-2-yl]-7-[[4-[(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]piperazin-1-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione is C[C@@H]1CNc2c(sc3ccc4nc(N5CCN(CC6CCC7(CC6C6CN(CCOc8cccc9c8n(C)c(=O)n9C8CCC(=O)NC8=O)CCN6c6ccc(-c8nccc(-c9cc%10c([nH]9)C9(CC9)CNC%10=O)n8)c(F)c6)CN(c6ccc8c(N9CCC(=O)NC9=O)cncc8c6)C7)CC5)ccc4c23)C(=O)N1.

What is the InChIKey of 1-[7-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxyethyl]-1-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-2-yl]-7-[[4-[(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]piperazin-1-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione?

The InChIKey is MYJCQSDMSFHQGT-AIYDIRQHSA-N. The full InChI is InChI=1S/C79H81FN18O8S/c1-44-36-83-68-67-51-10-14-64(86-55(51)11-13-63(67)107-70(68)75(103)85-44)94-27-24-92(25-28-94)39-45-16-19-78(42-95(43-78)47-6-8-49-46(32-47)37-81-38-60(49)97-23-18-66(100)90-76(97)104)35-53(45)61-40-93(30-31-106-62-5-3-4-58-69(62)91(2)77(105)98(58)59-12-15-65(99)89-74(59)102)26-29-96(61)48-7-9-50(54(80)33-48)72-82-22-17-56(88-72)57-34-52-71(87-57)79(20-21-79)41-84-73(52)101/h3-11,13-14,17,22,32-34,37-38,44-45,53,59,61,83,87H,12,15-16,18-21,23-31,35-36,39-43H2,1-2H3,(H,84,101)(H,85,103)(H,89,99,102)(H,90,100,104)/t44-,45?,53?,59?,61?/m1/s1.

What are the key properties of 1-[7-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxyethyl]-1-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-2-yl]-7-[[4-[(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]piperazin-1-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione?

1-[7-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxyethyl]-1-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-2-yl]-7-[[4-[(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]piperazin-1-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione has a molecular weight of 1461.70 g/mol, XLogP of 8.30, 14 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxyethyl]-1-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-2-yl]-7-[[4-[(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]piperazin-1-yl]methyl]-2-azaspiro[3.5]nonan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 175617705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).