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

C42H49F3N8O8 — CID 170003963

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[3-(2,6-dioxopiperidin-3-yl)-4-methoxyphenoxy]butanoyl]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-[4-[3-(2,6-dioxopiperidin-3-yl)-4-methoxyphenoxy]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (PubChem CID 170003963) has the molecular formula C42H49F3N8O8 and a molecular weight of 850.90 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-[4-[3-(2,6-dioxopiperidin-3-yl)-4-methoxyphenoxy]butanoyl]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-[4-[3-(2,6-dioxopiperidin-3-yl)-4-methoxyphenoxy]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
• PubChem CID: 170003963
• Molecular Formula: C42H49F3N8O8
• Molecular Weight: 850.90 g/mol
• Exact Mass: 850.36
• 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-[4-[3-(2,6-dioxopiperidin-3-yl)-4-methoxyphenoxy]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
• SMILES: COc1cc(C(=O)NC2CCN(C(=O)CCCOc3ccc(OC)c(C4CCC(=O)NC4=O)c3)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C42H49F3N8O8/c1-51-32-22-46-41(50-37(32)53(25-7-4-5-8-25)23-42(44,45)40(51)58)48-31-21-30(43)29(20-34(31)60-3)39(57)47-24-14-16-52(17-15-24)36(55)9-6-18-61-26-10-12-33(59-2)28(19-26)27-11-13-35(54)49-38(27)56/h10,12,19-22,24-25,27H,4-9,11,13-18,23H2,1-3H3,(H,47,57)(H,46,48,50)(H,49,54,56)
• InChIKey: WBHQXFAPHISLAI-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 184.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.90
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[4-[3-(2,6-dioxopiperidin-3-yl)-4-methoxyphenoxy]butanoyl]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-[4-[3-(2,6-dioxopiperidin-3-yl)-4-methoxyphenoxy]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (CID 170003963) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[3-(2,6-dioxopiperidin-3-yl)-4-methoxyphenoxy]butanoyl]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-[4-[3-(2,6-dioxopiperidin-3-yl)-4-methoxyphenoxy]butanoyl]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-[4-[3-(2,6-dioxopiperidin-3-yl)-4-methoxyphenoxy]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is COc1cc(C(=O)NC2CCN(C(=O)CCCOc3ccc(OC)c(C4CCC(=O)NC4=O)c3)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-[4-[3-(2,6-dioxopiperidin-3-yl)-4-methoxyphenoxy]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide?

The InChIKey is WBHQXFAPHISLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49F3N8O8/c1-51-32-22-46-41(50-37(32)53(25-7-4-5-8-25)23-42(44,45)40(51)58)48-31-21-30(43)29(20-34(31)60-3)39(57)47-24-14-16-52(17-15-24)36(55)9-6-18-61-26-10-12-33(59-2)28(19-26)27-11-13-35(54)49-38(27)56/h10,12,19-22,24-25,27H,4-9,11,13-18,23H2,1-3H3,(H,47,57)(H,46,48,50)(H,49,54,56).

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-[4-[3-(2,6-dioxopiperidin-3-yl)-4-methoxyphenoxy]butanoyl]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-[4-[3-(2,6-dioxopiperidin-3-yl)-4-methoxyphenoxy]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide has a molecular weight of 850.90 g/mol, XLogP of 4.84, 13 rotatable bonds, 3 hydrogen bond donors, and 12 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-[4-[3-(2,6-dioxopiperidin-3-yl)-4-methoxyphenoxy]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 170003963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).