1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoro-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C52H55F2N9O7 — CID 172510396

About 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoro-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoro-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 172510396) has the molecular formula C52H55F2N9O7 and a molecular weight of 956.06 g/mol. Its IUPAC name is 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoro-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoro-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 172510396
• Molecular Formula: C52H55F2N9O7
• Molecular Weight: 956.06 g/mol
• Exact Mass: 955.42
• IUPAC Name: 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoro-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCC(CN2CCN(CCNc3c(F)ccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C52H55F2N9O7/c1-69-45-28-38-41(55-19-14-44(38)70-36-8-6-35(7-9-36)58-51(68)52(17-18-52)50(67)57-34-4-2-33(53)3-5-34)29-43(45)62-21-15-32(16-22-62)30-61-26-24-60(25-27-61)23-20-56-47-39-31-63(42-12-13-46(64)59-48(42)65)49(66)37(39)10-11-40(47)54/h2-11,14,19,28-29,32,42,56H,12-13,15-18,20-27,30-31H2,1H3,(H,57,67)(H,58,68)(H,59,64,65)/t42-/m0/s1
• InChIKey: GKTXXSUXHSLLGW-WBCKFURZSA-N
• XLogP: 6.38
• TPSA: 177.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.06
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoro-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoro-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 172510396) is 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoro-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoro-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoro-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCC(CN2CCN(CCNc3c(F)ccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoro-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is GKTXXSUXHSLLGW-WBCKFURZSA-N. The full InChI is InChI=1S/C52H55F2N9O7/c1-69-45-28-38-41(55-19-14-44(38)70-36-8-6-35(7-9-36)58-51(68)52(17-18-52)50(67)57-34-4-2-33(53)3-5-34)29-43(45)62-21-15-32(16-22-62)30-61-26-24-60(25-27-61)23-20-56-47-39-31-63(42-12-13-46(64)59-48(42)65)49(66)37(39)10-11-40(47)54/h2-11,14,19,28-29,32,42,56H,12-13,15-18,20-27,30-31H2,1H3,(H,57,67)(H,58,68)(H,59,64,65)/t42-/m0/s1.

What are the key properties of 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoro-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoro-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 956.06 g/mol, XLogP of 6.38, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoro-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172510396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).