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

C49H47ClF2N8O9 — CID 156882869

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

4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 156882869) has the molecular formula C49H47ClF2N8O9 and a molecular weight of 965.41 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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide.

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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 156882869
• Molecular Formula: C49H47ClF2N8O9
• Molecular Weight: 965.41 g/mol
• Exact Mass: 964.31
• IUPAC Name: 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
• SMILES: O=C1CCC(N2Cc3c(NC(=O)CCOCCOCCOCCOCCNC(=O)c4ccc(Nc5ncc6c(n5)-c5ccc(Cl)cc5C(c5c(F)cccc5F)=NC6)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C49H47ClF2N8O9/c50-31-9-12-33-35(25-31)45(43-37(51)4-2-5-38(43)52)54-26-30-27-55-49(59-44(30)33)56-32-10-7-29(8-11-32)46(63)53-16-18-67-20-22-69-24-23-68-21-19-66-17-15-42(62)57-39-6-1-3-34-36(39)28-60(48(34)65)40-13-14-41(61)58-47(40)64/h1-12,25,27,40H,13-24,26,28H2,(H,53,63)(H,57,62)(H,55,56,59)(H,58,61,64)
• InChIKey: GANQYBXIASRWBQ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 211.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.41
LogP ≤ 5	5.76
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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide (CID 156882869) is 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide.

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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide is O=C1CCC(N2Cc3c(NC(=O)CCOCCOCCOCCOCCNC(=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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

The InChIKey is GANQYBXIASRWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47ClF2N8O9/c50-31-9-12-33-35(25-31)45(43-37(51)4-2-5-38(43)52)54-26-30-27-55-49(59-44(30)33)56-32-10-7-29(8-11-32)46(63)53-16-18-67-20-22-69-24-23-68-21-19-66-17-15-42(62)57-39-6-1-3-34-36(39)28-60(48(34)65)40-13-14-41(61)58-47(40)64/h1-12,25,27,40H,13-24,26,28H2,(H,53,63)(H,57,62)(H,55,56,59)(H,58,61,64).

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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 965.41 g/mol, XLogP of 5.76, 21 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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 156882869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).