4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[(2R)-1-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]propan-2-yl]piperidin-1-yl]-3-methoxybenzamide

C44H55F3N10O5 — CID 167463239

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[(2R)-1-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]propan-2-yl]piperidin-1-yl]-3-methoxybenzamide

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[(2R)-1-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]propan-2-yl]piperidin-1-yl]-3-methoxybenzamide (PubChem CID 167463239) has the molecular formula C44H55F3N10O5 and a molecular weight of 860.98 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-[4-[(2R)-1-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]propan-2-yl]piperidin-1-yl]-3-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-[4-[(2R)-1-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]propan-2-yl]piperidin-1-yl]-3-methoxybenzamide
• PubChem CID: 167463239
• Molecular Formula: C44H55F3N10O5
• Molecular Weight: 860.98 g/mol
• Exact Mass: 860.43
• IUPAC Name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[(2R)-1-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]propan-2-yl]piperidin-1-yl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NN2CCC([C@@H](C)CN3CCN(c4ccc(C5CCC(=O)NC5=O)cc4F)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C44H55F3N10O5/c1-27(25-54-18-20-55(21-19-54)35-12-9-29(22-33(35)45)32-10-13-38(58)50-41(32)60)28-14-16-56(17-15-28)52-40(59)30-8-11-34(37(23-30)62-3)49-43-48-24-36-39(51-43)57(31-6-4-5-7-31)26-44(46,47)42(61)53(36)2/h8-9,11-12,22-24,27-28,31-32H,4-7,10,13-21,25-26H2,1-3H3,(H,52,59)(H,48,49,51)(H,50,58,60)/t27-,32?/m0/s1
• InChIKey: MKESXYMYRBAEKJ-BSXJZHEVSA-N
• XLogP: 5.06
• TPSA: 155.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.98
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[(2R)-1-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]propan-2-yl]piperidin-1-yl]-3-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-[4-[(2R)-1-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]propan-2-yl]piperidin-1-yl]-3-methoxybenzamide (CID 167463239) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[(2R)-1-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]propan-2-yl]piperidin-1-yl]-3-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-[4-[(2R)-1-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]propan-2-yl]piperidin-1-yl]-3-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-[4-[(2R)-1-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]propan-2-yl]piperidin-1-yl]-3-methoxybenzamide is COc1cc(C(=O)NN2CCC([C@@H](C)CN3CCN(c4ccc(C5CCC(=O)NC5=O)cc4F)CC3)CC2)ccc1Nc1ncc2c(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-[4-[(2R)-1-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]propan-2-yl]piperidin-1-yl]-3-methoxybenzamide?

The InChIKey is MKESXYMYRBAEKJ-BSXJZHEVSA-N. The full InChI is InChI=1S/C44H55F3N10O5/c1-27(25-54-18-20-55(21-19-54)35-12-9-29(22-33(35)45)32-10-13-38(58)50-41(32)60)28-14-16-56(17-15-28)52-40(59)30-8-11-34(37(23-30)62-3)49-43-48-24-36-39(51-43)57(31-6-4-5-7-31)26-44(46,47)42(61)53(36)2/h8-9,11-12,22-24,27-28,31-32H,4-7,10,13-21,25-26H2,1-3H3,(H,52,59)(H,48,49,51)(H,50,58,60)/t27-,32?/m0/s1.

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-[4-[(2R)-1-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]propan-2-yl]piperidin-1-yl]-3-methoxybenzamide?

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[(2R)-1-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]propan-2-yl]piperidin-1-yl]-3-methoxybenzamide has a molecular weight of 860.98 g/mol, XLogP of 5.06, 11 rotatable bonds, 3 hydrogen bond donors, and 12 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-[4-[(2R)-1-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]propan-2-yl]piperidin-1-yl]-3-methoxybenzamide is sourced from PubChem (CID 167463239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).