4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;hydrochloride

C51H52Cl2F2N8O9 — CID 163615560

About 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;hydrochloride

4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;hydrochloride (PubChem CID 163615560) has the molecular formula C51H52Cl2F2N8O9 and a molecular weight of 1029.93 g/mol. Its IUPAC name is 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;hydrochloride
• PubChem CID: 163615560
• Molecular Formula: C51H52Cl2F2N8O9
• Molecular Weight: 1029.93 g/mol
• Exact Mass: 1028.32
• IUPAC Name: 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;hydrochloride
• SMILES: Cl.O=C1CCC(N2Cc3c(NC(=O)CCCCOCCOCCOCCOCCNC(=O)c4ccc(Nc5ncc6c(n5)-c5ccc(Cl)cc5C(c5c(F)cccc5F)=NC6)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C51H51ClF2N8O9.ClH/c52-33-12-15-35-37(27-33)47(45-39(53)6-4-7-40(45)54)56-28-32-29-57-51(61-46(32)35)58-34-13-10-31(11-14-34)48(65)55-18-20-69-22-24-71-26-25-70-23-21-68-19-2-1-9-43(63)59-41-8-3-5-36-38(41)30-62(50(36)67)42-16-17-44(64)60-49(42)66;/h3-8,10-15,27,29,42H,1-2,9,16-26,28,30H2,(H,55,65)(H,59,63)(H,57,58,61)(H,60,64,66);1H
• InChIKey: FGMWDBZFGQNXLO-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 211.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.93
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;hydrochloride?

The IUPAC name of 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;hydrochloride (CID 163615560) is 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;hydrochloride.

What is the SMILES notation for 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;hydrochloride?

The canonical SMILES for 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;hydrochloride is Cl.O=C1CCC(N2Cc3c(NC(=O)CCCCOCCOCCOCCOCCNC(=O)c4ccc(Nc5ncc6c(n5)-c5ccc(Cl)cc5C(c5c(F)cccc5F)=NC6)cc4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;hydrochloride?

The InChIKey is FGMWDBZFGQNXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51ClF2N8O9.ClH/c52-33-12-15-35-37(27-33)47(45-39(53)6-4-7-40(45)54)56-28-32-29-57-51(61-46(32)35)58-34-13-10-31(11-14-34)48(65)55-18-20-69-22-24-71-26-25-70-23-21-68-19-2-1-9-43(63)59-41-8-3-5-36-38(41)30-62(50(36)67)42-16-17-44(64)60-49(42)66;/h3-8,10-15,27,29,42H,1-2,9,16-26,28,30H2,(H,55,65)(H,59,63)(H,57,58,61)(H,60,64,66);1H.

What are the key properties of 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;hydrochloride?

4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;hydrochloride has a molecular weight of 1029.93 g/mol, XLogP of 6.96, 23 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide;hydrochloride is sourced from PubChem (CID 163615560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).