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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-5-methoxy-2-(trifluoromethyl)benzamide

C47H52F5N11O8 — CID 167463087

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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-5-methoxy-2-(trifluoromethyl)benzamide

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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-5-methoxy-2-(trifluoromethyl)benzamide (PubChem CID 167463087) has the molecular formula C47H52F5N11O8 and a molecular weight of 993.99 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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-5-methoxy-2-(trifluoromethyl)benzamide.

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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-5-methoxy-2-(trifluoromethyl)benzamide
• PubChem CID: 167463087
• Molecular Formula: C47H52F5N11O8
• Molecular Weight: 993.99 g/mol
• Exact Mass: 993.39
• 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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-5-methoxy-2-(trifluoromethyl)benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C(=O)CCN3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(C(F)(F)F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C47H52F5N11O8/c1-58-34-24-53-45(57-39(34)62(27-6-3-4-7-27)25-46(48,49)44(58)70)55-31-23-30(47(50,51)52)29(22-35(31)71-2)40(66)54-26-12-16-61(17-13-26)37(65)14-15-59-18-20-60(21-19-59)32-9-5-8-28-38(32)43(69)63(42(28)68)33-10-11-36(64)56-41(33)67/h5,8-9,22-24,26-27,33H,3-4,6-7,10-21,25H2,1-2H3,(H,54,66)(H,53,55,57)(H,56,64,67)
• InChIKey: XUQXLXQEDSRPOZ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 210.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.99
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-5-methoxy-2-(trifluoromethyl)benzamide?

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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-5-methoxy-2-(trifluoromethyl)benzamide (CID 167463087) 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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-5-methoxy-2-(trifluoromethyl)benzamide.

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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-5-methoxy-2-(trifluoromethyl)benzamide?

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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-5-methoxy-2-(trifluoromethyl)benzamide is COc1cc(C(=O)NC2CCN(C(=O)CCN3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(C(F)(F)F)cc1Nc1ncc2c(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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-5-methoxy-2-(trifluoromethyl)benzamide?

The InChIKey is XUQXLXQEDSRPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52F5N11O8/c1-58-34-24-53-45(57-39(34)62(27-6-3-4-7-27)25-46(48,49)44(58)70)55-31-23-30(47(50,51)52)29(22-35(31)71-2)40(66)54-26-12-16-61(17-13-26)37(65)14-15-59-18-20-60(21-19-59)32-9-5-8-28-38(32)43(69)63(42(28)68)33-10-11-36(64)56-41(33)67/h5,8-9,22-24,26-27,33H,3-4,6-7,10-21,25H2,1-2H3,(H,54,66)(H,53,55,57)(H,56,64,67).

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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-5-methoxy-2-(trifluoromethyl)benzamide?

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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-5-methoxy-2-(trifluoromethyl)benzamide has a molecular weight of 993.99 g/mol, XLogP of 3.94, 11 rotatable bonds, 3 hydrogen bond donors, and 14 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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-5-methoxy-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 167463087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).