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

C47H42ClF2N7O8 — CID 163684578

About 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 163684578) has the molecular formula C47H42ClF2N7O8 and a molecular weight of 906.34 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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 163684578
• Molecular Formula: C47H42ClF2N7O8
• Molecular Weight: 906.34 g/mol
• Exact Mass: 905.28
• IUPAC Name: 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethoxy]ethyl]benzamide
• SMILES: O=C(COCCOCCOCCNC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1)Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C47H42ClF2N7O8/c48-30-9-12-33-35(22-30)43(41-37(49)5-2-6-38(41)50)52-23-29-24-53-47(56-42(29)33)54-31-10-7-27(8-11-31)44(60)51-15-16-63-17-18-64-19-20-65-26-32(58)21-28-3-1-4-34-36(28)25-57(46(34)62)39-13-14-40(59)55-45(39)61/h1-12,22,24,39H,13-21,23,25-26H2,(H,51,60)(H,53,54,56)(H,55,59,61)
• InChIKey: JNSNAQKMLNLAFT-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 190.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.34
LogP ≤ 5	5.52
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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethoxy]ethyl]benzamide (CID 163684578) is 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethoxy]ethyl]benzamide is O=C(COCCOCCOCCNC(=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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethoxy]ethyl]benzamide?

The InChIKey is JNSNAQKMLNLAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42ClF2N7O8/c48-30-9-12-33-35(22-30)43(41-37(49)5-2-6-38(41)50)52-23-29-24-53-47(56-42(29)33)54-31-10-7-27(8-11-31)44(60)51-15-16-63-17-18-64-19-20-65-26-32(58)21-28-3-1-4-34-36(28)25-57(46(34)62)39-13-14-40(59)55-45(39)61/h1-12,22,24,39H,13-21,23,25-26H2,(H,51,60)(H,53,54,56)(H,55,59,61).

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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 906.34 g/mol, XLogP of 5.52, 18 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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 163684578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).