4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]-2-fluoro-5-methoxybenzamide

C42H46F3N11O8 — CID 167462827

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]-2-fluoro-5-methoxybenzamide

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]-2-fluoro-5-methoxybenzamide (PubChem CID 167462827) has the molecular formula C42H46F3N11O8 and a molecular weight of 889.89 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]-2-fluoro-5-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]-2-fluoro-5-methoxybenzamide
• PubChem CID: 167462827
• Molecular Formula: C42H46F3N11O8
• Molecular Weight: 889.89 g/mol
• Exact Mass: 889.35
• IUPAC Name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]-2-fluoro-5-methoxybenzamide
• SMILES: COc1cc(C(=O)NN2CCN(C(=O)CCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C42H46F3N11O8/c1-52-30-21-47-41(50-35(30)55(23-7-3-4-8-23)22-42(44,45)40(52)63)48-28-20-26(43)25(19-31(28)64-2)36(59)51-54-17-15-53(16-18-54)33(58)11-6-14-46-27-10-5-9-24-34(27)39(62)56(38(24)61)29-12-13-32(57)49-37(29)60/h5,9-10,19-21,23,29,46H,3-4,6-8,11-18,22H2,1-2H3,(H,51,59)(H,47,48,50)(H,49,57,60)
• InChIKey: CXQBMWSMYGYMMW-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 218.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.89
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
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-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]-2-fluoro-5-methoxybenzamide?

The IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]-2-fluoro-5-methoxybenzamide (CID 167462827) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]-2-fluoro-5-methoxybenzamide.

What is the SMILES notation for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]-2-fluoro-5-methoxybenzamide?

The canonical SMILES for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]-2-fluoro-5-methoxybenzamide is COc1cc(C(=O)NN2CCN(C(=O)CCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.

What is the InChIKey of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]-2-fluoro-5-methoxybenzamide?

The InChIKey is CXQBMWSMYGYMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F3N11O8/c1-52-30-21-47-41(50-35(30)55(23-7-3-4-8-23)22-42(44,45)40(52)63)48-28-20-26(43)25(19-31(28)64-2)36(59)51-54-17-15-53(16-18-54)33(58)11-6-14-46-27-10-5-9-24-34(27)39(62)56(38(24)61)29-12-13-32(57)49-37(29)60/h5,9-10,19-21,23,29,46H,3-4,6-8,11-18,22H2,1-2H3,(H,51,59)(H,47,48,50)(H,49,57,60).

What are the key properties of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]-2-fluoro-5-methoxybenzamide?

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]-2-fluoro-5-methoxybenzamide has a molecular weight of 889.89 g/mol, XLogP of 2.81, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 167462827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).