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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide

C44H53F2N11O6 — CID 167463056

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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide (PubChem CID 167463056) has the molecular formula C44H53F2N11O6 and a molecular weight of 869.97 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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide
• PubChem CID: 167463056
• Molecular Formula: C44H53F2N11O6
• Molecular Weight: 869.97 g/mol
• Exact Mass: 869.41
• 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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NN2CCC(N3CC4(CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)C3)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C44H53F2N11O6/c1-26(2)57-25-44(45,46)41(62)52(3)34-21-47-42(50-37(34)57)48-32-8-5-27(20-35(32)63-4)38(59)51-55-15-11-29(12-16-55)54-23-43(24-54)13-17-53(18-14-43)30-6-7-31-28(19-30)22-56(40(31)61)33-9-10-36(58)49-39(33)60/h5-8,19-21,26,29,33H,9-18,22-25H2,1-4H3,(H,51,59)(H,47,48,50)(H,49,58,60)
• InChIKey: MPHACWXCYQRSQY-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 175.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.97
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide (CID 167463056) 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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide is COc1cc(C(=O)NN2CCC(N3CC4(CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)C3)CC2)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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide?

The InChIKey is MPHACWXCYQRSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53F2N11O6/c1-26(2)57-25-44(45,46)41(62)52(3)34-21-47-42(50-37(34)57)48-32-8-5-27(20-35(32)63-4)38(59)51-55-15-11-29(12-16-55)54-23-43(24-54)13-17-53(18-14-43)30-6-7-31-28(19-30)22-56(40(31)61)33-9-10-36(58)49-39(33)60/h5-8,19-21,26,29,33H,9-18,22-25H2,1-4H3,(H,51,59)(H,47,48,50)(H,49,58,60).

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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide has a molecular weight of 869.97 g/mol, XLogP of 3.53, 9 rotatable bonds, 3 hydrogen bond donors, and 13 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-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide is sourced from PubChem (CID 167463056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).