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]sulfanylbutanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide

C43H46F3N9O8S — CID 167463038

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]sulfanylbutanoyl]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylbutanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (PubChem CID 167463038) has the molecular formula C43H46F3N9O8S and a molecular weight of 905.96 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]sulfanylbutanoyl]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylbutanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
• PubChem CID: 167463038
• Molecular Formula: C43H46F3N9O8S
• Molecular Weight: 905.96 g/mol
• Exact Mass: 905.31
• 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]sulfanylbutanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
• SMILES: COc1cc(C(=O)NC2CCN(C(=O)CCCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C43H46F3N9O8S/c1-52-30-21-47-42(51-36(30)54(24-7-3-4-8-24)22-43(45,46)41(52)62)49-28-20-27(44)26(19-31(28)63-2)37(58)48-23-14-16-53(17-15-23)34(57)11-6-18-64-32-10-5-9-25-35(32)40(61)55(39(25)60)29-12-13-33(56)50-38(29)59/h5,9-10,19-21,23-24,29H,3-4,6-8,11-18,22H2,1-2H3,(H,48,58)(H,47,49,51)(H,50,56,59)
• InChIKey: WLLPYEMISALFBI-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 203.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.96
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
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]sulfanylbutanoyl]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylbutanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide (CID 167463038) 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]sulfanylbutanoyl]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylbutanoyl]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylbutanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is COc1cc(C(=O)NC2CCN(C(=O)CCCSc3cccc4c3C(=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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylbutanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide?

The InChIKey is WLLPYEMISALFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F3N9O8S/c1-52-30-21-47-42(51-36(30)54(24-7-3-4-8-24)22-43(45,46)41(52)62)49-28-20-27(44)26(19-31(28)63-2)37(58)48-23-14-16-53(17-15-23)34(57)11-6-18-64-32-10-5-9-25-35(32)40(61)55(39(25)60)29-12-13-33(56)50-38(29)59/h5,9-10,19-21,23-24,29H,3-4,6-8,11-18,22H2,1-2H3,(H,48,58)(H,47,49,51)(H,50,56,59).

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]sulfanylbutanoyl]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylbutanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide has a molecular weight of 905.96 g/mol, XLogP of 4.42, 12 rotatable bonds, 3 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]sulfanylbutanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 167463038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).