4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[(3S)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidin-3-yl]-3-methoxybenzamide

C46H51F2N11O9 — CID 156865665

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[(3S)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidin-3-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-[(3S)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidin-3-yl]-3-methoxybenzamide (PubChem CID 156865665) has the molecular formula C46H51F2N11O9 and a molecular weight of 939.98 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-[(3S)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidin-3-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-[(3S)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidin-3-yl]-3-methoxybenzamide
• PubChem CID: 156865665
• Molecular Formula: C46H51F2N11O9
• Molecular Weight: 939.98 g/mol
• Exact Mass: 939.38
• IUPAC Name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[(3S)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidin-3-yl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)N[C@H]2CCN(C(=O)CCC(=O)N3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C46H51F2N11O9/c1-54-34-23-49-45(53-39(34)58(28-5-3-4-6-28)25-46(47,48)44(54)67)51-32-10-7-26(21-35(32)68-2)40(63)50-27-15-16-57(24-27)38(62)14-13-37(61)56-19-17-55(18-20-56)29-8-9-30-31(22-29)43(66)59(42(30)65)33-11-12-36(60)52-41(33)64/h7-10,21-23,27-28,33H,3-6,11-20,24-25H2,1-2H3,(H,50,63)(H,49,51,53)(H,52,60,64)/t27-,33?/m0/s1
• InChIKey: KXDOFZRPERQQQG-GFDSEFBSSA-N
• XLogP: 2.45
• TPSA: 227.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.98
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[(3S)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidin-3-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-[(3S)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidin-3-yl]-3-methoxybenzamide (CID 156865665) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[(3S)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidin-3-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-[(3S)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidin-3-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-[(3S)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidin-3-yl]-3-methoxybenzamide is COc1cc(C(=O)N[C@H]2CCN(C(=O)CCC(=O)N3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)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-[(3S)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidin-3-yl]-3-methoxybenzamide?

The InChIKey is KXDOFZRPERQQQG-GFDSEFBSSA-N. The full InChI is InChI=1S/C46H51F2N11O9/c1-54-34-23-49-45(53-39(34)58(28-5-3-4-6-28)25-46(47,48)44(54)67)51-32-10-7-26(21-35(32)68-2)40(63)50-27-15-16-57(24-27)38(62)14-13-37(61)56-19-17-55(18-20-56)29-8-9-30-31(22-29)43(66)59(42(30)65)33-11-12-36(60)52-41(33)64/h7-10,21-23,27-28,33H,3-6,11-20,24-25H2,1-2H3,(H,50,63)(H,49,51,53)(H,52,60,64)/t27-,33?/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-[(3S)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidin-3-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-[(3S)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidin-3-yl]-3-methoxybenzamide has a molecular weight of 939.98 g/mol, XLogP of 2.45, 11 rotatable bonds, 3 hydrogen bond donors, and 14 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-[(3S)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidin-3-yl]-3-methoxybenzamide is sourced from PubChem (CID 156865665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).