3-[2-[2-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methylamino]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide

C49H50ClF2N9O7 — CID 156882856

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

3-[2-[2-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methylamino]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide (PubChem CID 156882856) has the molecular formula C49H50ClF2N9O7 and a molecular weight of 950.44 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methylamino]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methylamino]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide
• PubChem CID: 156882856
• Molecular Formula: C49H50ClF2N9O7
• Molecular Weight: 950.44 g/mol
• Exact Mass: 949.35
• IUPAC Name: 3-[2-[2-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methylamino]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide
• SMILES: O=C1CCC(N2Cc3c(NC(=O)CCOCCOCCOCCNCCNCc4ccc(Nc5ncc6c(n5)-c5ccc(Cl)cc5C(c5c(F)cccc5F)=NC6)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C49H50ClF2N9O7/c50-32-9-12-34-36(25-32)46(44-38(51)4-2-5-39(44)52)55-27-31-28-56-49(60-45(31)34)57-33-10-7-30(8-11-33)26-54-17-16-53-18-20-67-22-24-68-23-21-66-19-15-43(63)58-40-6-1-3-35-37(40)29-61(48(35)65)41-13-14-42(62)59-47(41)64/h1-12,25,28,41,53-54H,13-24,26-27,29H2,(H,58,63)(H,56,57,60)(H,59,62,64)
• InChIKey: QTJFTLDQUSBDNT-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 197.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.44
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	5
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 3-[2-[2-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methylamino]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide?

The IUPAC name of 3-[2-[2-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methylamino]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide (CID 156882856) is 3-[2-[2-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methylamino]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide.

What is the SMILES notation for 3-[2-[2-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methylamino]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide?

The canonical SMILES for 3-[2-[2-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methylamino]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide is O=C1CCC(N2Cc3c(NC(=O)CCOCCOCCOCCNCCNCc4ccc(Nc5ncc6c(n5)-c5ccc(Cl)cc5C(c5c(F)cccc5F)=NC6)cc4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[2-[2-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methylamino]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide?

The InChIKey is QTJFTLDQUSBDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50ClF2N9O7/c50-32-9-12-34-36(25-32)46(44-38(51)4-2-5-39(44)52)55-27-31-28-56-49(60-45(31)34)57-33-10-7-30(8-11-33)26-54-17-16-53-18-20-67-22-24-68-23-21-66-19-15-43(63)58-40-6-1-3-35-37(40)29-61(48(35)65)41-13-14-42(62)59-47(41)64/h1-12,25,28,41,53-54H,13-24,26-27,29H2,(H,58,63)(H,56,57,60)(H,59,62,64).

What are the key properties of 3-[2-[2-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methylamino]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide?

3-[2-[2-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methylamino]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide has a molecular weight of 950.44 g/mol, XLogP of 5.69, 22 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methylamino]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide is sourced from PubChem (CID 156882856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).