4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-3-methoxybenzamide

C40H47F5N10O5 — CID 167463564

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-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-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-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-3-methoxybenzamide (PubChem CID 167463564) has the molecular formula C40H47F5N10O5 and a molecular weight of 842.87 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-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-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-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-3-methoxybenzamide
• PubChem CID: 167463564
• Molecular Formula: C40H47F5N10O5
• Molecular Weight: 842.87 g/mol
• Exact Mass: 842.37
• 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-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NN2CCC(CN3CCN(c4ccc(C5CCC(=O)NC5=O)cc4F)CC3)C(F)(F)C2)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C40H47F5N10O5/c1-23(2)55-22-40(44,45)37(59)51(3)31-19-46-38(49-34(31)55)47-29-8-5-25(18-32(29)60-4)35(57)50-54-12-11-26(39(42,43)21-54)20-52-13-15-53(16-14-52)30-9-6-24(17-28(30)41)27-7-10-33(56)48-36(27)58/h5-6,8-9,17-19,23,26-27H,7,10-16,20-22H2,1-4H3,(H,50,57)(H,46,47,49)(H,48,56,58)
• InChIKey: MXUXNDJYGDOPKQ-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 155.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.87
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-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-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-3-methoxybenzamide (CID 167463564) 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-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-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-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-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-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-3-methoxybenzamide is COc1cc(C(=O)NN2CCC(CN3CCN(c4ccc(C5CCC(=O)NC5=O)cc4F)CC3)C(F)(F)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-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-3-methoxybenzamide?

The InChIKey is MXUXNDJYGDOPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F5N10O5/c1-23(2)55-22-40(44,45)37(59)51(3)31-19-46-38(49-34(31)55)47-29-8-5-25(18-32(29)60-4)35(57)50-54-12-11-26(39(42,43)21-54)20-52-13-15-53(16-14-52)30-9-6-24(17-28(30)41)27-7-10-33(56)48-36(27)58/h5-6,8-9,17-19,23,26-27H,7,10-16,20-22H2,1-4H3,(H,50,57)(H,46,47,49)(H,48,56,58).

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-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-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-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-3-methoxybenzamide has a molecular weight of 842.87 g/mol, XLogP of 4.14, 10 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-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-3-methoxybenzamide is sourced from PubChem (CID 167463564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).