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

C48H44Cl2F2N12O6 — CID 163421728

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

4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[[1-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methoxy]ethyl]benzamide;hydrochloride (PubChem CID 163421728) has the molecular formula C48H44Cl2F2N12O6 and a molecular weight of 993.86 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-[[1-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methoxy]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-[[1-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methoxy]ethyl]benzamide;hydrochloride
• PubChem CID: 163421728
• Molecular Formula: C48H44Cl2F2N12O6
• Molecular Weight: 993.86 g/mol
• Exact Mass: 992.29
• IUPAC Name: 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[[1-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methoxy]ethyl]benzamide;hydrochloride
• SMILES: Cl.O=C1CCC(N2Cc3c(NC(=O)CCNCCn4cc(COCCNC(=O)c5ccc(Nc6ncc7c(n6)-c6ccc(Cl)cc6C(c6c(F)cccc6F)=NC7)cc5)nn4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C48H43ClF2N12O6.ClH/c49-29-9-12-32-34(21-29)44(42-36(50)4-2-5-37(42)51)54-22-28-23-55-48(59-43(28)32)56-30-10-7-27(8-11-30)45(66)53-18-20-69-26-31-24-62(61-60-31)19-17-52-16-15-41(65)57-38-6-1-3-33-35(38)25-63(47(33)68)39-13-14-40(64)58-46(39)67;/h1-12,21,23-24,39,52H,13-20,22,25-26H2,(H,53,66)(H,57,65)(H,55,56,59)(H,58,64,67);1H
• InChIKey: GAACVCPDKSDLEV-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 226.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.86
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[[1-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methoxy]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-[[1-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methoxy]ethyl]benzamide;hydrochloride (CID 163421728) is 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[[1-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methoxy]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-[[1-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methoxy]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-[[1-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methoxy]ethyl]benzamide;hydrochloride is Cl.O=C1CCC(N2Cc3c(NC(=O)CCNCCn4cc(COCCNC(=O)c5ccc(Nc6ncc7c(n6)-c6ccc(Cl)cc6C(c6c(F)cccc6F)=NC7)cc5)nn4)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-[[1-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methoxy]ethyl]benzamide;hydrochloride?

The InChIKey is GAACVCPDKSDLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43ClF2N12O6.ClH/c49-29-9-12-32-34(21-29)44(42-36(50)4-2-5-37(42)51)54-22-28-23-55-48(59-43(28)32)56-30-10-7-27(8-11-30)45(66)53-18-20-69-26-31-24-62(61-60-31)19-17-52-16-15-41(65)57-38-6-1-3-33-35(38)25-63(47(33)68)39-13-14-40(64)58-46(39)67;/h1-12,21,23-24,39,52H,13-20,22,25-26H2,(H,53,66)(H,57,65)(H,55,56,59)(H,58,64,67);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-[[1-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methoxy]ethyl]benzamide;hydrochloride?

4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[[1-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methoxy]ethyl]benzamide;hydrochloride has a molecular weight of 993.86 g/mol, XLogP of 5.51, 17 rotatable bonds, 5 hydrogen bond donors, and 14 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-[[1-[2-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]amino]ethyl]triazol-4-yl]methoxy]ethyl]benzamide;hydrochloride is sourced from PubChem (CID 163421728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).