4-[(1-cyclopentyl-3,3-difluoro-5-methyl-4-oxo-2H-pyrido[3,4-b][1,4]diazepin-8-yl)amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]-2-fluoro-5-methoxybenzamide

C44H50F3N9O8 — CID 170395051

About 4-[(1-cyclopentyl-3,3-difluoro-5-methyl-4-oxo-2H-pyrido[3,4-b][1,4]diazepin-8-yl)amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]-2-fluoro-5-methoxybenzamide

4-[(1-cyclopentyl-3,3-difluoro-5-methyl-4-oxo-2H-pyrido[3,4-b][1,4]diazepin-8-yl)amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]-2-fluoro-5-methoxybenzamide (PubChem CID 170395051) has the molecular formula C44H50F3N9O8 and a molecular weight of 889.93 g/mol. Its IUPAC name is 4-[(1-cyclopentyl-3,3-difluoro-5-methyl-4-oxo-2H-pyrido[3,4-b][1,4]diazepin-8-yl)amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]-2-fluoro-5-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[(1-cyclopentyl-3,3-difluoro-5-methyl-4-oxo-2H-pyrido[3,4-b][1,4]diazepin-8-yl)amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]-2-fluoro-5-methoxybenzamide
• PubChem CID: 170395051
• Molecular Formula: C44H50F3N9O8
• Molecular Weight: 889.93 g/mol
• Exact Mass: 889.37
• IUPAC Name: 4-[(1-cyclopentyl-3,3-difluoro-5-methyl-4-oxo-2H-pyrido[3,4-b][1,4]diazepin-8-yl)amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]-2-fluoro-5-methoxybenzamide
• SMILES: COc1cc(C(=O)NC2CCCN(CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)c(F)cc1Nc1cc2c(cn1)N(C)C(=O)C(F)(F)CN2C1CCCC1
• InChI: InChI=1S/C44H50F3N9O8/c1-53-34-22-49-36(21-33(34)55(26-8-3-4-9-26)24-44(46,47)43(53)62)51-31-20-29(45)28(19-35(31)63-2)39(58)50-25-7-6-15-54(23-25)16-18-64-17-14-48-30-11-5-10-27-38(30)42(61)56(41(27)60)32-12-13-37(57)52-40(32)59/h5,10-11,19-22,25-26,32,48H,3-4,6-9,12-18,23-24H2,1-2H3,(H,49,51)(H,50,58)(H,52,57,59)
• InChIKey: LQFYXQPDIWNNRF-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 194.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.93
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
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 4-[(1-cyclopentyl-3,3-difluoro-5-methyl-4-oxo-2H-pyrido[3,4-b][1,4]diazepin-8-yl)amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]-2-fluoro-5-methoxybenzamide?

The IUPAC name of 4-[(1-cyclopentyl-3,3-difluoro-5-methyl-4-oxo-2H-pyrido[3,4-b][1,4]diazepin-8-yl)amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]-2-fluoro-5-methoxybenzamide (CID 170395051) is 4-[(1-cyclopentyl-3,3-difluoro-5-methyl-4-oxo-2H-pyrido[3,4-b][1,4]diazepin-8-yl)amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]-2-fluoro-5-methoxybenzamide.

What is the SMILES notation for 4-[(1-cyclopentyl-3,3-difluoro-5-methyl-4-oxo-2H-pyrido[3,4-b][1,4]diazepin-8-yl)amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]-2-fluoro-5-methoxybenzamide?

The canonical SMILES for 4-[(1-cyclopentyl-3,3-difluoro-5-methyl-4-oxo-2H-pyrido[3,4-b][1,4]diazepin-8-yl)amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]-2-fluoro-5-methoxybenzamide is COc1cc(C(=O)NC2CCCN(CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)c(F)cc1Nc1cc2c(cn1)N(C)C(=O)C(F)(F)CN2C1CCCC1.

What is the InChIKey of 4-[(1-cyclopentyl-3,3-difluoro-5-methyl-4-oxo-2H-pyrido[3,4-b][1,4]diazepin-8-yl)amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]-2-fluoro-5-methoxybenzamide?

The InChIKey is LQFYXQPDIWNNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50F3N9O8/c1-53-34-22-49-36(21-33(34)55(26-8-3-4-9-26)24-44(46,47)43(53)62)51-31-20-29(45)28(19-35(31)63-2)39(58)50-25-7-6-15-54(23-25)16-18-64-17-14-48-30-11-5-10-27-38(30)42(61)56(41(27)60)32-12-13-37(57)52-40(32)59/h5,10-11,19-22,25-26,32,48H,3-4,6-9,12-18,23-24H2,1-2H3,(H,49,51)(H,50,58)(H,52,57,59).

What are the key properties of 4-[(1-cyclopentyl-3,3-difluoro-5-methyl-4-oxo-2H-pyrido[3,4-b][1,4]diazepin-8-yl)amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]-2-fluoro-5-methoxybenzamide?

4-[(1-cyclopentyl-3,3-difluoro-5-methyl-4-oxo-2H-pyrido[3,4-b][1,4]diazepin-8-yl)amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]-2-fluoro-5-methoxybenzamide has a molecular weight of 889.93 g/mol, XLogP of 4.06, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-cyclopentyl-3,3-difluoro-5-methyl-4-oxo-2H-pyrido[3,4-b][1,4]diazepin-8-yl)amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-3-yl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 170395051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).