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

C46H54F2N10O7 — CID 177098352

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)methyl]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]acetyl]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)methyl]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-3-methoxybenzamide (PubChem CID 177098352) has the molecular formula C46H54F2N10O7 and a molecular weight of 897.00 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)methyl]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]acetyl]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)methyl]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-3-methoxybenzamide
• PubChem CID: 177098352
• Molecular Formula: C46H54F2N10O7
• Molecular Weight: 897.00 g/mol
• Exact Mass: 896.41
• IUPAC Name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)methyl]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NC2CCN(C(=O)CN3CCN(c4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Cc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C46H54F2N10O7/c1-53-36-24-49-38(51-41(36)58(31-6-3-4-7-31)27-46(47,48)45(53)64)23-28-10-11-29(22-37(28)65-2)42(61)50-30-14-16-56(17-15-30)40(60)26-54-18-20-55(21-19-54)34-9-5-8-32-33(34)25-57(44(32)63)35-12-13-39(59)52-43(35)62/h5,8-11,22,24,30-31,35H,3-4,6-7,12-21,23,25-27H2,1-2H3,(H,50,61)(H,52,59,62)
• InChIKey: OGABPENNOYPJIO-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 180.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.00
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
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-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)methyl]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]acetyl]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)methyl]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-3-methoxybenzamide (CID 177098352) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)methyl]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]acetyl]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)methyl]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]acetyl]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)methyl]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-3-methoxybenzamide is COc1cc(C(=O)NC2CCN(C(=O)CN3CCN(c4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Cc1ncc2c(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)methyl]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-3-methoxybenzamide?

The InChIKey is OGABPENNOYPJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54F2N10O7/c1-53-36-24-49-38(51-41(36)58(31-6-3-4-7-31)27-46(47,48)45(53)64)23-28-10-11-29(22-37(28)65-2)42(61)50-30-14-16-56(17-15-30)40(60)26-54-18-20-55(21-19-54)34-9-5-8-32-33(34)25-57(44(32)63)35-12-13-39(59)52-43(35)62/h5,8-11,22,24,30-31,35H,3-4,6-7,12-21,23,25-27H2,1-2H3,(H,50,61)(H,52,59,62).

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)methyl]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]acetyl]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)methyl]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-3-methoxybenzamide has a molecular weight of 897.00 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 12 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)methyl]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-3-methoxybenzamide is sourced from PubChem (CID 177098352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).