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

C45H53F3N10O9 — CID 156865746

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-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-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (PubChem CID 156865746) has the molecular formula C45H53F3N10O9 and a molecular weight of 934.97 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-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-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-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
• PubChem CID: 156865746
• Molecular Formula: C45H53F3N10O9
• Molecular Weight: 934.97 g/mol
• Exact Mass: 934.39
• IUPAC Name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
• SMILES: COc1cc(C(=O)NC2CCN(CCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C45H53F3N10O9/c1-55-34-24-50-44(54-38(34)57(27-6-3-4-7-27)25-45(47,48)43(55)64)52-32-23-30(46)29(22-35(32)65-2)39(60)51-26-12-15-56(16-13-26)17-19-67-21-20-66-18-14-49-31-9-5-8-28-37(31)42(63)58(41(28)62)33-10-11-36(59)53-40(33)61/h5,8-9,22-24,26-27,33,49H,3-4,6-7,10-21,25H2,1-2H3,(H,51,60)(H,50,52,54)(H,53,59,61)
• InChIKey: PDLMHKJOKXWZDT-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 216.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.97
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-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-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (CID 156865746) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-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-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-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-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is COc1cc(C(=O)NC2CCN(CCOCCOCCNc3cccc4c3C(=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-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide?

The InChIKey is PDLMHKJOKXWZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53F3N10O9/c1-55-34-24-50-44(54-38(34)57(27-6-3-4-7-27)25-45(47,48)43(55)64)52-32-23-30(46)29(22-35(32)65-2)39(60)51-26-12-15-56(16-13-26)17-19-67-21-20-66-18-14-49-31-9-5-8-28-37(31)42(63)58(41(28)62)33-10-11-36(59)53-40(33)61/h5,8-9,22-24,26-27,33,49H,3-4,6-7,10-21,25H2,1-2H3,(H,51,60)(H,50,52,54)(H,53,59,61).

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-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-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-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide has a molecular weight of 934.97 g/mol, XLogP of 3.47, 17 rotatable bonds, 4 hydrogen bond donors, and 15 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-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 156865746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).