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

C51H62F3N11O10 — CID 156865794

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-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptylamino]-3-oxopropyl]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-[3-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptylamino]-3-oxopropyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (PubChem CID 156865794) has the molecular formula C51H62F3N11O10 and a molecular weight of 1046.12 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-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptylamino]-3-oxopropyl]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-[3-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptylamino]-3-oxopropyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
• PubChem CID: 156865794
• Molecular Formula: C51H62F3N11O10
• Molecular Weight: 1046.12 g/mol
• Exact Mass: 1045.46
• 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-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptylamino]-3-oxopropyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
• SMILES: COc1cc(C(=O)NC2CCN(CCC(=O)NCCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C51H62F3N11O10/c1-62-37-27-57-50(61-44(37)64(31-11-6-7-12-31)29-51(53,54)49(62)73)59-35-26-34(52)33(25-39(35)74-2)45(69)58-30-17-22-63(23-18-30)24-19-40(66)55-20-8-4-3-5-9-21-56-42(68)28-75-38-14-10-13-32-43(38)48(72)65(47(32)71)36-15-16-41(67)60-46(36)70/h10,13-14,25-27,30-31,36H,3-9,11-12,15-24,28-29H2,1-2H3,(H,55,66)(H,56,68)(H,58,69)(H,57,59,61)(H,60,67,70)
• InChIKey: CQUWLFHCTDXCEA-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 253.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.12
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[3-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptylamino]-3-oxopropyl]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-[3-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptylamino]-3-oxopropyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (CID 156865794) 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-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptylamino]-3-oxopropyl]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-[3-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptylamino]-3-oxopropyl]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-[3-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptylamino]-3-oxopropyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is COc1cc(C(=O)NC2CCN(CCC(=O)NCCCCCCCNC(=O)COc3cccc4c3C(=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-[3-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptylamino]-3-oxopropyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide?

The InChIKey is CQUWLFHCTDXCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62F3N11O10/c1-62-37-27-57-50(61-44(37)64(31-11-6-7-12-31)29-51(53,54)49(62)73)59-35-26-34(52)33(25-39(35)74-2)45(69)58-30-17-22-63(23-18-30)24-19-40(66)55-20-8-4-3-5-9-21-56-42(68)28-75-38-14-10-13-32-43(38)48(72)65(47(32)71)36-15-16-41(67)60-46(36)70/h10,13-14,25-27,30-31,36H,3-9,11-12,15-24,28-29H2,1-2H3,(H,55,66)(H,56,68)(H,58,69)(H,57,59,61)(H,60,67,70).

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-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptylamino]-3-oxopropyl]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-[3-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptylamino]-3-oxopropyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide has a molecular weight of 1046.12 g/mol, XLogP of 3.98, 21 rotatable bonds, 5 hydrogen bond donors, and 15 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-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptylamino]-3-oxopropyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 156865794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).