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

C40H43F2N9O7 — CID 167462606

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidin-4-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-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidin-4-yl]-3-methoxybenzamide (PubChem CID 167462606) has the molecular formula C40H43F2N9O7 and a molecular weight of 799.84 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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidin-4-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-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidin-4-yl]-3-methoxybenzamide
• PubChem CID: 167462606
• Molecular Formula: C40H43F2N9O7
• Molecular Weight: 799.84 g/mol
• Exact Mass: 799.33
• 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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidin-4-yl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NC2CCN(Cc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C40H43F2N9O7/c1-48-29-19-43-39(47-33(29)50(25-7-3-4-8-25)21-40(41,42)38(48)57)45-27-11-10-22(18-30(27)58-2)34(53)44-24-14-16-49(17-15-24)20-23-6-5-9-26-32(23)37(56)51(36(26)55)28-12-13-31(52)46-35(28)54/h5-6,9-11,18-19,24-25,28H,3-4,7-8,12-17,20-21H2,1-2H3,(H,44,53)(H,43,45,47)(H,46,52,54)
• InChIKey: HAWOVXKAPDGAAV-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 186.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.84
LogP ≤ 5	3.39
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-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidin-4-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-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidin-4-yl]-3-methoxybenzamide (CID 167462606) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidin-4-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-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidin-4-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-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidin-4-yl]-3-methoxybenzamide is COc1cc(C(=O)NC2CCN(Cc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)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-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidin-4-yl]-3-methoxybenzamide?

The InChIKey is HAWOVXKAPDGAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F2N9O7/c1-48-29-19-43-39(47-33(29)50(25-7-3-4-8-25)21-40(41,42)38(48)57)45-27-11-10-22(18-30(27)58-2)34(53)44-24-14-16-49(17-15-24)20-23-6-5-9-26-32(23)37(56)51(36(26)55)28-12-13-31(52)46-35(28)54/h5-6,9-11,18-19,24-25,28H,3-4,7-8,12-17,20-21H2,1-2H3,(H,44,53)(H,43,45,47)(H,46,52,54).

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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidin-4-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-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidin-4-yl]-3-methoxybenzamide has a molecular weight of 799.84 g/mol, XLogP of 3.39, 9 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-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidin-4-yl]-3-methoxybenzamide is sourced from PubChem (CID 167462606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).