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-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propanoyl]piperazin-1-yl]-3-methoxybenzamide

C44H53F2N11O7 — CID 167462714

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-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propanoyl]piperazin-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-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propanoyl]piperazin-1-yl]-3-methoxybenzamide (PubChem CID 167462714) has the molecular formula C44H53F2N11O7 and a molecular weight of 885.97 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-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propanoyl]piperazin-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-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propanoyl]piperazin-1-yl]-3-methoxybenzamide
• PubChem CID: 167462714
• Molecular Formula: C44H53F2N11O7
• Molecular Weight: 885.97 g/mol
• Exact Mass: 885.41
• 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-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propanoyl]piperazin-1-yl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NN2CCN(C(=O)CCC3CCN(c4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C44H53F2N11O7/c1-26(2)57-25-44(45,46)42(63)52(3)34-23-47-43(50-38(34)57)48-31-10-9-28(22-35(31)64-4)39(60)51-55-20-18-54(19-21-55)37(59)13-8-27-14-16-53(17-15-27)32-7-5-6-29-30(32)24-56(41(29)62)33-11-12-36(58)49-40(33)61/h5-7,9-10,22-23,26-27,33H,8,11-21,24-25H2,1-4H3,(H,51,60)(H,47,48,50)(H,49,58,61)
• InChIKey: NRQLIUDEAXITCL-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 192.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.97
LogP ≤ 5	3.30
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-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propanoyl]piperazin-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-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propanoyl]piperazin-1-yl]-3-methoxybenzamide (CID 167462714) 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-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propanoyl]piperazin-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-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propanoyl]piperazin-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-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propanoyl]piperazin-1-yl]-3-methoxybenzamide is COc1cc(C(=O)NN2CCN(C(=O)CCC3CCN(c4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)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-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propanoyl]piperazin-1-yl]-3-methoxybenzamide?

The InChIKey is NRQLIUDEAXITCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53F2N11O7/c1-26(2)57-25-44(45,46)42(63)52(3)34-23-47-43(50-38(34)57)48-31-10-9-28(22-35(31)64-4)39(60)51-55-20-18-54(19-21-55)37(59)13-8-27-14-16-53(17-15-27)32-7-5-6-29-30(32)24-56(41(29)62)33-11-12-36(58)49-40(33)61/h5-7,9-10,22-23,26-27,33H,8,11-21,24-25H2,1-4H3,(H,51,60)(H,47,48,50)(H,49,58,61).

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-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propanoyl]piperazin-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-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propanoyl]piperazin-1-yl]-3-methoxybenzamide has a molecular weight of 885.97 g/mol, XLogP of 3.30, 11 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-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propanoyl]piperazin-1-yl]-3-methoxybenzamide is sourced from PubChem (CID 167462714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).