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

C48H44ClF2N7O8 — CID 163996234

About 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-oxobutoxy]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-oxobutoxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 163996234) has the molecular formula C48H44ClF2N7O8 and a molecular weight of 920.37 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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-oxobutoxy]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-oxobutoxy]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 163996234
• Molecular Formula: C48H44ClF2N7O8
• Molecular Weight: 920.37 g/mol
• Exact Mass: 919.29
• IUPAC Name: 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-oxobutoxy]ethoxy]ethoxy]ethyl]benzamide
• SMILES: O=C(CCOCCOCCOCCNC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1)Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C48H44ClF2N7O8/c49-31-9-12-34-36(24-31)44(42-38(50)5-2-6-39(42)51)53-25-30-26-54-48(57-43(30)34)55-32-10-7-28(8-11-32)45(61)52-16-18-65-20-22-66-21-19-64-17-15-33(59)23-29-3-1-4-35-37(29)27-58(47(35)63)40-13-14-41(60)56-46(40)62/h1-12,24,26,40H,13-23,25,27H2,(H,52,61)(H,54,55,57)(H,56,60,62)
• InChIKey: UEYCNEYTKOIYPC-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 190.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.37
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-oxobutoxy]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-oxobutoxy]ethoxy]ethoxy]ethyl]benzamide (CID 163996234) is 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-oxobutoxy]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-oxobutoxy]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-oxobutoxy]ethoxy]ethoxy]ethyl]benzamide is O=C(CCOCCOCCOCCNC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1)Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.

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

The InChIKey is UEYCNEYTKOIYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44ClF2N7O8/c49-31-9-12-34-36(24-31)44(42-38(50)5-2-6-39(42)51)53-25-30-26-54-48(57-43(30)34)55-32-10-7-28(8-11-32)45(61)52-16-18-65-20-22-66-21-19-64-17-15-33(59)23-29-3-1-4-35-37(29)27-58(47(35)63)40-13-14-41(60)56-46(40)62/h1-12,24,26,40H,13-23,25,27H2,(H,52,61)(H,54,55,57)(H,56,60,62).

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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-oxobutoxy]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-oxobutoxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 920.37 g/mol, XLogP of 5.91, 19 rotatable bonds, 3 hydrogen bond donors, and 12 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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-oxobutoxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 163996234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).