5-butan-2-yloxy-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide

C48H59F3N10O9 — CID 156865798

About 5-butan-2-yloxy-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide

5-butan-2-yloxy-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide (PubChem CID 156865798) has the molecular formula C48H59F3N10O9 and a molecular weight of 977.05 g/mol. Its IUPAC name is 5-butan-2-yloxy-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-butan-2-yloxy-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide
• PubChem CID: 156865798
• Molecular Formula: C48H59F3N10O9
• Molecular Weight: 977.05 g/mol
• Exact Mass: 976.44
• IUPAC Name: 5-butan-2-yloxy-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide
• SMILES: CCC(C)Oc1cc(C(=O)NC2CCN(CCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C48H59F3N10O9/c1-4-28(2)70-38-24-32(33(49)25-35(38)55-47-53-26-37-41(57-47)60(30-8-5-6-9-30)27-48(50,51)46(67)58(37)3)42(63)54-29-14-17-59(18-15-29)19-21-69-23-22-68-20-16-52-34-11-7-10-31-40(34)45(66)61(44(31)65)36-12-13-39(62)56-43(36)64/h7,10-11,24-26,28-30,36,52H,4-6,8-9,12-23,27H2,1-3H3,(H,54,63)(H,53,55,57)(H,56,62,64)
• InChIKey: XVUMAVQXCXVETC-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 216.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.05
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
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 5-butan-2-yloxy-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide?

The IUPAC name of 5-butan-2-yloxy-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide (CID 156865798) is 5-butan-2-yloxy-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide.

What is the SMILES notation for 5-butan-2-yloxy-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide?

The canonical SMILES for 5-butan-2-yloxy-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide is CCC(C)Oc1cc(C(=O)NC2CCN(CCOCCOCCNc3cccc4c3C(=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 5-butan-2-yloxy-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide?

The InChIKey is XVUMAVQXCXVETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59F3N10O9/c1-4-28(2)70-38-24-32(33(49)25-35(38)55-47-53-26-37-41(57-47)60(30-8-5-6-9-30)27-48(50,51)46(67)58(37)3)42(63)54-29-14-17-59(18-15-29)19-21-69-23-22-68-20-16-52-34-11-7-10-31-40(34)45(66)61(44(31)65)36-12-13-39(62)56-43(36)64/h7,10-11,24-26,28-30,36,52H,4-6,8-9,12-23,27H2,1-3H3,(H,54,63)(H,53,55,57)(H,56,62,64).

What are the key properties of 5-butan-2-yloxy-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide?

5-butan-2-yloxy-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide has a molecular weight of 977.05 g/mol, XLogP of 4.64, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butan-2-yloxy-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide is sourced from PubChem (CID 156865798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).