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

C52H64F3N9O10 — CID 170397523

About 4-[(1-cyclopentyl-3,3-difluoro-5-methyl-4-oxo-2H-pyrido[3,4-b][1,4]diazepin-8-yl)amino]-N-[1-[3-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]piperidin-4-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-[3-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (PubChem CID 170397523) has the molecular formula C52H64F3N9O10 and a molecular weight of 1032.13 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-[3-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]piperidin-4-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-[3-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
• PubChem CID: 170397523
• Molecular Formula: C52H64F3N9O10
• Molecular Weight: 1032.13 g/mol
• Exact Mass: 1031.47
• 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-[3-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
• SMILES: COc1cc(C(=O)NC2CCN(CCC(C)(C)OCCC(C)(C)OCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c(F)cc1Nc1cc2c(cn1)N(C)C(=O)C(F)(F)CN2C1CCCC1
• InChI: InChI=1S/C52H64F3N9O10/c1-50(2,73-23-19-51(3,4)74-28-43(66)59-35-13-9-12-32-44(35)48(70)64(47(32)69)37-14-15-42(65)60-46(37)68)18-22-62-20-16-30(17-21-62)57-45(67)33-24-40(72-6)36(25-34(33)53)58-41-26-38-39(27-56-41)61(5)49(71)52(54,55)29-63(38)31-10-7-8-11-31/h9,12-13,24-27,30-31,37H,7-8,10-11,14-23,28-29H2,1-6H3,(H,56,58)(H,57,67)(H,59,66)(H,60,65,68)
• InChIKey: WNMYRNROJMFHFN-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 221.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.13
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]piperidin-4-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-[3-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (CID 170397523) is 4-[(1-cyclopentyl-3,3-difluoro-5-methyl-4-oxo-2H-pyrido[3,4-b][1,4]diazepin-8-yl)amino]-N-[1-[3-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]piperidin-4-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-[3-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]piperidin-4-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-[3-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is COc1cc(C(=O)NC2CCN(CCC(C)(C)OCCC(C)(C)OCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)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-[3-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide?

The InChIKey is WNMYRNROJMFHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64F3N9O10/c1-50(2,73-23-19-51(3,4)74-28-43(66)59-35-13-9-12-32-44(35)48(70)64(47(32)69)37-14-15-42(65)60-46(37)68)18-22-62-20-16-30(17-21-62)57-45(67)33-24-40(72-6)36(25-34(33)53)58-41-26-38-39(27-56-41)61(5)49(71)52(54,55)29-63(38)31-10-7-8-11-31/h9,12-13,24-27,30-31,37H,7-8,10-11,14-23,28-29H2,1-6H3,(H,56,58)(H,57,67)(H,59,66)(H,60,65,68).

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-[3-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]piperidin-4-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-[3-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide has a molecular weight of 1032.13 g/mol, XLogP of 5.94, 18 rotatable bonds, 4 hydrogen bond donors, and 14 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-[3-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 170397523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).