4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide

C44H39FN6O8 — CID 159601266

About 4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide

4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide (PubChem CID 159601266) has the molecular formula C44H39FN6O8 and a molecular weight of 798.83 g/mol. Its IUPAC name is 4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide
• PubChem CID: 159601266
• Molecular Formula: C44H39FN6O8
• Molecular Weight: 798.83 g/mol
• Exact Mass: 798.28
• IUPAC Name: 4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide
• SMILES: CNC(=O)c1cnc2ccc(-c3ccc(C(=O)NCCCCCC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc2c1Nc1ccccc1
• InChI: InChI=1S/C44H39FN6O8/c1-46-40(54)32-23-48-34-17-15-25(21-31(34)39(32)49-27-9-4-2-5-10-27)26-14-16-29(33(45)22-26)41(55)47-20-7-3-6-11-28(52)24-59-36-13-8-12-30-38(36)44(58)51(43(30)57)35-18-19-37(53)50-42(35)56/h2,4-5,8-10,12-17,21-23,35H,3,6-7,11,18-20,24H2,1H3,(H,46,54)(H,47,55)(H,48,49)(H,50,53,56)
• InChIKey: RTXOWJZFOXEJHZ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 192.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.83
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide?

The IUPAC name of 4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide (CID 159601266) is 4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide.

What is the SMILES notation for 4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide?

The canonical SMILES for 4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide is CNC(=O)c1cnc2ccc(-c3ccc(C(=O)NCCCCCC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc2c1Nc1ccccc1.

What is the InChIKey of 4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide?

The InChIKey is RTXOWJZFOXEJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39FN6O8/c1-46-40(54)32-23-48-34-17-15-25(21-31(34)39(32)49-27-9-4-2-5-10-27)26-14-16-29(33(45)22-26)41(55)47-20-7-3-6-11-28(52)24-59-36-13-8-12-30-38(36)44(58)51(43(30)57)35-18-19-37(53)50-42(35)56/h2,4-5,8-10,12-17,21-23,35H,3,6-7,11,18-20,24H2,1H3,(H,46,54)(H,47,55)(H,48,49)(H,50,53,56).

What are the key properties of 4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide?

4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide has a molecular weight of 798.83 g/mol, XLogP of 5.48, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methylquinoline-3-carboxamide is sourced from PubChem (CID 159601266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).