4-[4-[[1-[4-[[3-(8-cyano-1-methyl-2-oxoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide

C48H55FN8O6 — CID 171564828

About 4-[4-[[1-[4-[[3-(8-cyano-1-methyl-2-oxoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide

4-[4-[[1-[4-[[3-(8-cyano-1-methyl-2-oxoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide (PubChem CID 171564828) has the molecular formula C48H55FN8O6 and a molecular weight of 859.02 g/mol. Its IUPAC name is 4-[4-[[1-[4-[[3-(8-cyano-1-methyl-2-oxoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[4-[[1-[4-[[3-(8-cyano-1-methyl-2-oxoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide
• PubChem CID: 171564828
• Molecular Formula: C48H55FN8O6
• Molecular Weight: 859.02 g/mol
• Exact Mass: 858.42
• IUPAC Name: 4-[4-[[1-[4-[[3-(8-cyano-1-methyl-2-oxoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide
• SMILES: Cn1c(=O)ccc2c(OC3C(C)(C)C(NC(=O)c4ccc(N5CCC(CN6CCN(c7ccc(C(=O)N[C@H]8CCC(=O)NC8=O)c(F)c7)CC6)CC5)cc4)C3(C)C)ccc(C#N)c21
• InChI: InChI=1S/C48H55FN8O6/c1-47(2)45(48(3,4)46(47)63-38-15-8-31(27-50)41-35(38)13-17-40(59)54(41)5)53-42(60)30-6-9-32(10-7-30)56-20-18-29(19-21-56)28-55-22-24-57(25-23-55)33-11-12-34(36(49)26-33)43(61)51-37-14-16-39(58)52-44(37)62/h6-13,15,17,26,29,37,45-46H,14,16,18-25,28H2,1-5H3,(H,51,61)(H,53,60)(H,52,58,62)/t37-,45?,46?/m0/s1
• InChIKey: SDIGEPYMAAXKQN-RAZKCKLWSA-N
• XLogP: 4.73
• TPSA: 169.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.02
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[4-[[3-(8-cyano-1-methyl-2-oxoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide?

The IUPAC name of 4-[4-[[1-[4-[[3-(8-cyano-1-methyl-2-oxoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide (CID 171564828) is 4-[4-[[1-[4-[[3-(8-cyano-1-methyl-2-oxoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide.

What is the SMILES notation for 4-[4-[[1-[4-[[3-(8-cyano-1-methyl-2-oxoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide?

The canonical SMILES for 4-[4-[[1-[4-[[3-(8-cyano-1-methyl-2-oxoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide is Cn1c(=O)ccc2c(OC3C(C)(C)C(NC(=O)c4ccc(N5CCC(CN6CCN(c7ccc(C(=O)N[C@H]8CCC(=O)NC8=O)c(F)c7)CC6)CC5)cc4)C3(C)C)ccc(C#N)c21.

What is the InChIKey of 4-[4-[[1-[4-[[3-(8-cyano-1-methyl-2-oxoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide?

The InChIKey is SDIGEPYMAAXKQN-RAZKCKLWSA-N. The full InChI is InChI=1S/C48H55FN8O6/c1-47(2)45(48(3,4)46(47)63-38-15-8-31(27-50)41-35(38)13-17-40(59)54(41)5)53-42(60)30-6-9-32(10-7-30)56-20-18-29(19-21-56)28-55-22-24-57(25-23-55)33-11-12-34(36(49)26-33)43(61)51-37-14-16-39(58)52-44(37)62/h6-13,15,17,26,29,37,45-46H,14,16,18-25,28H2,1-5H3,(H,51,61)(H,53,60)(H,52,58,62)/t37-,45?,46?/m0/s1.

What are the key properties of 4-[4-[[1-[4-[[3-(8-cyano-1-methyl-2-oxoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide?

4-[4-[[1-[4-[[3-(8-cyano-1-methyl-2-oxoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide has a molecular weight of 859.02 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-[4-[[3-(8-cyano-1-methyl-2-oxoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 171564828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).