1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C53H53F4N9O7 — CID 172509823

About 1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 172509823) has the molecular formula C53H53F4N9O7 and a molecular weight of 1004.05 g/mol. Its IUPAC name is 1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 172509823
• Molecular Formula: C53H53F4N9O7
• Molecular Weight: 1004.05 g/mol
• Exact Mass: 1003.40
• IUPAC Name: 1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: O=C1CCC(N2Cc3cc(NCCN4C5CC4CN(CC4CCN(c6cc7nccc(Oc8ccc(NC(=O)C9(C(=O)Nc%10ccc(F)cc%10)CC9)cc8)c7cc6OC(F)(F)F)CC4)C5)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C53H53F4N9O7/c54-33-1-3-34(4-2-33)60-50(70)52(16-17-52)51(71)61-35-5-8-39(9-6-35)72-45-13-18-59-42-26-44(46(25-41(42)45)73-53(55,56)57)64-20-14-31(15-21-64)27-63-29-37-24-38(30-63)65(37)22-19-58-36-7-10-40-32(23-36)28-66(49(40)69)43-11-12-47(67)62-48(43)68/h1-10,13,18,23,25-26,31,37-38,43,58H,11-12,14-17,19-22,24,27-30H2,(H,60,70)(H,61,71)(H,62,67,68)
• InChIKey: OKFHGCZYOYQFCB-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 177.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.05
LogP ≤ 5	7.27
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-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 172509823) is 1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is O=C1CCC(N2Cc3cc(NCCN4C5CC4CN(CC4CCN(c6cc7nccc(Oc8ccc(NC(=O)C9(C(=O)Nc%10ccc(F)cc%10)CC9)cc8)c7cc6OC(F)(F)F)CC4)C5)ccc3C2=O)C(=O)N1.

What is the InChIKey of 1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is OKFHGCZYOYQFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53F4N9O7/c54-33-1-3-34(4-2-33)60-50(70)52(16-17-52)51(71)61-35-5-8-39(9-6-35)72-45-13-18-59-42-26-44(46(25-41(42)45)73-53(55,56)57)64-20-14-31(15-21-64)27-63-29-37-24-38(30-63)65(37)22-19-58-36-7-10-40-32(23-36)28-66(49(40)69)43-11-12-47(67)62-48(43)68/h1-10,13,18,23,25-26,31,37-38,43,58H,11-12,14-17,19-22,24,27-30H2,(H,60,70)(H,61,71)(H,62,67,68).

What are the key properties of 1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 1004.05 g/mol, XLogP of 7.27, 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-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172509823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).