4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide

C44H55F2N9O6 — CID 167463476

About 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide

4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide (PubChem CID 167463476) has the molecular formula C44H55F2N9O6 and a molecular weight of 843.98 g/mol. Its IUPAC name is 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide
• PubChem CID: 167463476
• Molecular Formula: C44H55F2N9O6
• Molecular Weight: 843.98 g/mol
• Exact Mass: 843.42
• IUPAC Name: 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NC2CC3(CCN(CC4CCN(c5ccc(OC6CCC(=O)NC6=O)cc5)CC4)CC3)C2)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C44H55F2N9O6/c1-27(2)55-26-44(45,46)41(59)52(3)34-24-47-42(51-38(34)55)49-33-10-5-29(21-36(33)60-4)39(57)48-30-22-43(23-30)15-19-53(20-16-43)25-28-13-17-54(18-14-28)31-6-8-32(9-7-31)61-35-11-12-37(56)50-40(35)58/h5-10,21,24,27-28,30,35H,11-20,22-23,25-26H2,1-4H3,(H,48,57)(H,47,49,51)(H,50,56,58)
• InChIKey: ZMYSPMKGZXOSLM-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 161.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.98
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide?

The IUPAC name of 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide (CID 167463476) is 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide.

What is the SMILES notation for 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide?

The canonical SMILES for 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide is COc1cc(C(=O)NC2CC3(CCN(CC4CCN(c5ccc(OC6CCC(=O)NC6=O)cc5)CC4)CC3)C2)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C.

What is the InChIKey of 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide?

The InChIKey is ZMYSPMKGZXOSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55F2N9O6/c1-27(2)55-26-44(45,46)41(59)52(3)34-24-47-42(51-38(34)55)49-33-10-5-29(21-36(33)60-4)39(57)48-30-22-43(23-30)15-19-53(20-16-43)25-28-13-17-54(18-14-28)31-6-8-32(9-7-31)61-35-11-12-37(56)50-40(35)58/h5-10,21,24,27-28,30,35H,11-20,22-23,25-26H2,1-4H3,(H,48,57)(H,47,49,51)(H,50,56,58).

What are the key properties of 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide?

4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide has a molecular weight of 843.98 g/mol, XLogP of 5.13, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 167463476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).