4-[(7,7-difluoro-5,9-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[6-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-3-methoxybenzamide

C41H48F3N9O5 — CID 170072696

About 4-[(7,7-difluoro-5,9-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[6-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-3-methoxybenzamide

4-[(7,7-difluoro-5,9-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[6-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-3-methoxybenzamide (PubChem CID 170072696) has the molecular formula C41H48F3N9O5 and a molecular weight of 803.89 g/mol. Its IUPAC name is 4-[(7,7-difluoro-5,9-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[6-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[(7,7-difluoro-5,9-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[6-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-3-methoxybenzamide
• PubChem CID: 170072696
• Molecular Formula: C41H48F3N9O5
• Molecular Weight: 803.89 g/mol
• Exact Mass: 803.37
• IUPAC Name: 4-[(7,7-difluoro-5,9-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[6-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NC2CC23CCN(CC2CCN(c4ccc(C5CCC(=O)NC5=O)cc4F)CC2)CC3)ccc1Nc1ncc2c(n1)N(C)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C41H48F3N9O5/c1-50-23-41(43,44)38(57)51(2)31-21-45-39(49-35(31)50)46-29-7-4-26(19-32(29)58-3)36(55)47-33-20-40(33)12-16-52(17-13-40)22-24-10-14-53(15-11-24)30-8-5-25(18-28(30)42)27-6-9-34(54)48-37(27)56/h4-5,7-8,18-19,21,24,27,33H,6,9-17,20,22-23H2,1-3H3,(H,47,55)(H,45,46,49)(H,48,54,56)
• InChIKey: PJCLNSZXSGTBBY-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 152.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.89
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-difluoro-5,9-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[6-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-3-methoxybenzamide?

The IUPAC name of 4-[(7,7-difluoro-5,9-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[6-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-3-methoxybenzamide (CID 170072696) is 4-[(7,7-difluoro-5,9-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[6-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-3-methoxybenzamide.

What is the SMILES notation for 4-[(7,7-difluoro-5,9-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[6-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-3-methoxybenzamide?

The canonical SMILES for 4-[(7,7-difluoro-5,9-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[6-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-3-methoxybenzamide is COc1cc(C(=O)NC2CC23CCN(CC2CCN(c4ccc(C5CCC(=O)NC5=O)cc4F)CC2)CC3)ccc1Nc1ncc2c(n1)N(C)CC(F)(F)C(=O)N2C.

What is the InChIKey of 4-[(7,7-difluoro-5,9-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[6-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-3-methoxybenzamide?

The InChIKey is PJCLNSZXSGTBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F3N9O5/c1-50-23-41(43,44)38(57)51(2)31-21-45-39(49-35(31)50)46-29-7-4-26(19-32(29)58-3)36(55)47-33-20-40(33)12-16-52(17-13-40)22-24-10-14-53(15-11-24)30-8-5-25(18-28(30)42)27-6-9-34(54)48-37(27)56/h4-5,7-8,18-19,21,24,27,33H,6,9-17,20,22-23H2,1-3H3,(H,47,55)(H,45,46,49)(H,48,54,56).

What are the key properties of 4-[(7,7-difluoro-5,9-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[6-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-3-methoxybenzamide?

4-[(7,7-difluoro-5,9-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[6-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-3-methoxybenzamide has a molecular weight of 803.89 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7,7-difluoro-5,9-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[6-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 170072696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).