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

C44H55F2N11O6 — CID 167463436

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-3-methoxybenzamide

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-3-methoxybenzamide (PubChem CID 167463436) has the molecular formula C44H55F2N11O6 and a molecular weight of 871.99 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-3-methoxybenzamide
• PubChem CID: 167463436
• Molecular Formula: C44H55F2N11O6
• Molecular Weight: 871.99 g/mol
• Exact Mass: 871.43
• IUPAC Name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NC2CCN(C(=O)CCN3CCN(c4cccc(NC5CCC(=O)NC5=O)c4)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C44H55F2N11O6/c1-53-35-26-47-43(52-39(35)57(31-7-3-4-8-31)27-44(45,46)42(53)62)50-33-11-10-28(24-36(33)63-2)40(60)49-29-14-18-56(19-15-29)38(59)16-17-54-20-22-55(23-21-54)32-9-5-6-30(25-32)48-34-12-13-37(58)51-41(34)61/h5-6,9-11,24-26,29,31,34,48H,3-4,7-8,12-23,27H2,1-2H3,(H,49,60)(H,47,50,52)(H,51,58,61)
• InChIKey: ATTXAJPASJSDKZ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 184.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.99
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
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-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-3-methoxybenzamide?

The IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-3-methoxybenzamide (CID 167463436) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-3-methoxybenzamide.

What is the SMILES notation for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-3-methoxybenzamide?

The canonical SMILES for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-3-methoxybenzamide is COc1cc(C(=O)NC2CCN(C(=O)CCN3CCN(c4cccc(NC5CCC(=O)NC5=O)c4)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.

What is the InChIKey of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-3-methoxybenzamide?

The InChIKey is ATTXAJPASJSDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55F2N11O6/c1-53-35-26-47-43(52-39(35)57(31-7-3-4-8-31)27-44(45,46)42(53)62)50-33-11-10-28(24-36(33)63-2)40(60)49-29-14-18-56(19-15-29)38(59)16-17-54-20-22-55(23-21-54)32-9-5-6-30(25-32)48-34-12-13-37(58)51-41(34)61/h5-6,9-11,24-26,29,31,34,48H,3-4,7-8,12-23,27H2,1-2H3,(H,49,60)(H,47,50,52)(H,51,58,61).

What are the key properties of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-3-methoxybenzamide?

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-3-methoxybenzamide has a molecular weight of 871.99 g/mol, XLogP of 3.74, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-3-methoxybenzamide is sourced from PubChem (CID 167463436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).