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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide

C46H57F2N11O6 — CID 167463238

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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide (PubChem CID 167463238) has the molecular formula C46H57F2N11O6 and a molecular weight of 898.03 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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide
• PubChem CID: 167463238
• Molecular Formula: C46H57F2N11O6
• Molecular Weight: 898.03 g/mol
• Exact Mass: 897.45
• 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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NC2CC3(CCN(CC4CCN(c5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)C2)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C46H57F2N11O6/c1-27(2)58-26-46(47,48)42(63)54(3)35-24-49-43(53-39(35)58)51-31-10-9-29(21-36(31)65-5)40(61)50-30-22-45(23-30)15-19-56(20-16-45)25-28-13-17-57(18-14-28)32-7-6-8-33-38(32)55(4)44(64)59(33)34-11-12-37(60)52-41(34)62/h6-10,21,24,27-28,30,34H,11-20,22-23,25-26H2,1-5H3,(H,50,61)(H,49,51,53)(H,52,60,62)
• InChIKey: VAYYNKCQAVAIBH-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 179.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.03
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
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-[(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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide (CID 167463238) 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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide is COc1cc(C(=O)NC2CC3(CCN(CC4CCN(c5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide?

The InChIKey is VAYYNKCQAVAIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57F2N11O6/c1-27(2)58-26-46(47,48)42(63)54(3)35-24-49-43(53-39(35)58)51-31-10-9-29(21-36(31)65-5)40(61)50-30-22-45(23-30)15-19-56(20-16-45)25-28-13-17-57(18-14-28)32-7-6-8-33-38(32)55(4)44(64)59(33)34-11-12-37(60)52-41(34)62/h6-10,21,24,27-28,30,34H,11-20,22-23,25-26H2,1-5H3,(H,50,61)(H,49,51,53)(H,52,60,62).

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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide has a molecular weight of 898.03 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 14 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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 167463238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).