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

C49H60F3N11O11 — CID 156865644

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (PubChem CID 156865644) has the molecular formula C49H60F3N11O11 and a molecular weight of 1036.08 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-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluoro-5-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-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
• PubChem CID: 156865644
• Molecular Formula: C49H60F3N11O11
• Molecular Weight: 1036.08 g/mol
• Exact Mass: 1035.44
• 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-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
• SMILES: COc1cc(C(=O)NC2CCN(CCOCCOCCOCCNC(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C49H60F3N11O11/c1-60-37-26-55-48(59-42(37)62(30-6-3-4-7-30)28-49(51,52)47(60)70)57-35-25-33(50)32(24-38(35)71-2)43(66)56-29-12-15-61(16-13-29)17-19-73-21-23-74-22-20-72-18-14-53-40(65)27-54-34-9-5-8-31-41(34)46(69)63(45(31)68)36-10-11-39(64)58-44(36)67/h5,8-9,24-26,29-30,36,54H,3-4,6-7,10-23,27-28H2,1-2H3,(H,53,65)(H,56,66)(H,55,57,59)(H,58,64,67)
• InChIKey: XRJREQKZAXSRPC-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 255.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.08
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluoro-5-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-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (CID 156865644) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluoro-5-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-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluoro-5-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-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is COc1cc(C(=O)NC2CCN(CCOCCOCCOCCNC(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c(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-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide?

The InChIKey is XRJREQKZAXSRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60F3N11O11/c1-60-37-26-55-48(59-42(37)62(30-6-3-4-7-30)28-49(51,52)47(60)70)57-35-25-33(50)32(24-38(35)71-2)43(66)56-29-12-15-61(16-13-29)17-19-73-21-23-74-22-20-72-18-14-53-40(65)27-54-34-9-5-8-31-41(34)46(69)63(45(31)68)36-10-11-39(64)58-44(36)67/h5,8-9,24-26,29-30,36,54H,3-4,6-7,10-23,27-28H2,1-2H3,(H,53,65)(H,56,66)(H,55,57,59)(H,58,64,67).

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-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide?

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide has a molecular weight of 1036.08 g/mol, XLogP of 2.60, 22 rotatable bonds, 5 hydrogen bond donors, and 17 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-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 156865644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).