4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]-3-(trifluoromethoxy)benzamide

C43H45F5N10O8 — CID 167462587

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]-3-(trifluoromethoxy)benzamide

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]-3-(trifluoromethoxy)benzamide (PubChem CID 167462587) has the molecular formula C43H45F5N10O8 and a molecular weight of 924.88 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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]-3-(trifluoromethoxy)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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]-3-(trifluoromethoxy)benzamide
• PubChem CID: 167462587
• Molecular Formula: C43H45F5N10O8
• Molecular Weight: 924.88 g/mol
• Exact Mass: 924.33
• 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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]-3-(trifluoromethoxy)benzamide
• SMILES: CN1C(=O)C(F)(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C(=O)CCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC(F)(F)F)ncc21
• InChI: InChI=1S/C43H45F5N10O8/c1-55-30-21-50-41(54-35(30)57(25-6-2-3-7-25)22-42(44,45)40(55)65)52-27-12-11-23(20-31(27)66-43(46,47)48)36(61)51-24-15-18-56(19-16-24)33(60)10-5-17-49-28-9-4-8-26-34(28)39(64)58(38(26)63)29-13-14-32(59)53-37(29)62/h4,8-9,11-12,20-21,24-25,29,49H,2-3,5-7,10,13-19,22H2,1H3,(H,51,61)(H,50,52,54)(H,53,59,62)
• InChIKey: BEIIRLYHXVPEDZ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 215.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.88
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]-3-(trifluoromethoxy)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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]-3-(trifluoromethoxy)benzamide (CID 167462587) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]-3-(trifluoromethoxy)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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]-3-(trifluoromethoxy)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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]-3-(trifluoromethoxy)benzamide is CN1C(=O)C(F)(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C(=O)CCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC(F)(F)F)ncc21.

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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]-3-(trifluoromethoxy)benzamide?

The InChIKey is BEIIRLYHXVPEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F5N10O8/c1-55-30-21-50-41(54-35(30)57(25-6-2-3-7-25)22-42(44,45)40(55)65)52-27-12-11-23(20-31(27)66-43(46,47)48)36(61)51-24-15-18-56(19-16-24)33(60)10-5-17-49-28-9-4-8-26-34(28)39(64)58(38(26)63)29-13-14-32(59)53-37(29)62/h4,8-9,11-12,20-21,24-25,29,49H,2-3,5-7,10,13-19,22H2,1H3,(H,51,61)(H,50,52,54)(H,53,59,62).

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)amino]-N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]-3-(trifluoromethoxy)benzamide?

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]-3-(trifluoromethoxy)benzamide has a molecular weight of 924.88 g/mol, XLogP of 4.49, 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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperidin-4-yl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 167462587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).