8-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C41H41F3N10O4 — CID 167151860

About 8-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

8-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 167151860) has the molecular formula C41H41F3N10O4 and a molecular weight of 794.84 g/mol. Its IUPAC name is 8-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

• Compound Name: 8-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• PubChem CID: 167151860
• Molecular Formula: C41H41F3N10O4
• Molecular Weight: 794.84 g/mol
• Exact Mass: 794.33
• IUPAC Name: 8-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• SMILES: Cc1c(C(=O)Nc2cn(C)cn2)ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCN(CCc5cc(F)c([C@H]6CCC(=O)NC6=O)c(F)c5)CC4)cc2CC3)c1F
• InChI: InChI=1S/C41H41F3N10O4/c1-22-26(40(57)48-32-20-51(2)21-46-32)4-5-28(36(22)44)37-35(38(45)56)39-47-31-7-3-25(19-24(31)10-12-54(39)50-37)53-15-13-52(14-16-53)11-9-23-17-29(42)34(30(43)18-23)27-6-8-33(55)49-41(27)58/h3-5,7,17-21,27,47H,6,8-16H2,1-2H3,(H2,45,56)(H,48,57)(H,49,55,58)/t27-/m1/s1
• InChIKey: LSOMKUXEZAJFFN-HHHXNRCGSA-N
• XLogP: 4.55
• TPSA: 172.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.84
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The IUPAC name of 8-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 167151860) is 8-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

What is the SMILES notation for 8-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The canonical SMILES for 8-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is Cc1c(C(=O)Nc2cn(C)cn2)ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCN(CCc5cc(F)c([C@H]6CCC(=O)NC6=O)c(F)c5)CC4)cc2CC3)c1F.

What is the InChIKey of 8-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The InChIKey is LSOMKUXEZAJFFN-HHHXNRCGSA-N. The full InChI is InChI=1S/C41H41F3N10O4/c1-22-26(40(57)48-32-20-51(2)21-46-32)4-5-28(36(22)44)37-35(38(45)56)39-47-31-7-3-25(19-24(31)10-12-54(39)50-37)53-15-13-52(14-16-53)11-9-23-17-29(42)34(30(43)18-23)27-6-8-33(55)49-41(27)58/h3-5,7,17-21,27,47H,6,8-16H2,1-2H3,(H2,45,56)(H,48,57)(H,49,55,58)/t27-/m1/s1.

What are the key properties of 8-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

8-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 794.84 g/mol, XLogP of 4.55, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 167151860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).