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

C43H49F2N11O8 — CID 177098348

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

4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-3-methoxybenzamide (PubChem CID 177098348) has the molecular formula C43H49F2N11O8 and a molecular weight of 885.93 g/mol. Its IUPAC name is 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-3-methoxybenzamide
• PubChem CID: 177098348
• Molecular Formula: C43H49F2N11O8
• Molecular Weight: 885.93 g/mol
• Exact Mass: 885.37
• IUPAC Name: 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NC2CCN(C(=O)CN3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C43H49F2N11O8/c1-24(2)55-23-43(44,45)41(63)51(3)31-21-46-42(50-36(31)55)48-28-9-8-25(20-32(28)64-4)37(59)47-26-12-14-54(15-13-26)34(58)22-52-16-18-53(19-17-52)29-7-5-6-27-35(29)40(62)56(39(27)61)30-10-11-33(57)49-38(30)60/h5-9,20-21,24,26,30H,10-19,22-23H2,1-4H3,(H,47,59)(H,46,48,50)(H,49,57,60)
• InChIKey: IKBXVPRJPWHJCS-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 210.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.93
LogP ≤ 5	2.00
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-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-3-methoxybenzamide?

The IUPAC name of 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-3-methoxybenzamide (CID 177098348) is 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-3-methoxybenzamide.

What is the SMILES notation for 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-3-methoxybenzamide?

The canonical SMILES for 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-3-methoxybenzamide is COc1cc(C(=O)NC2CCN(C(=O)CN3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C.

What is the InChIKey of 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-3-methoxybenzamide?

The InChIKey is IKBXVPRJPWHJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49F2N11O8/c1-24(2)55-23-43(44,45)41(63)51(3)31-21-46-42(50-36(31)55)48-28-9-8-25(20-32(28)64-4)37(59)47-26-12-14-54(15-13-26)34(58)22-52-16-18-53(19-17-52)29-7-5-6-27-35(29)40(62)56(39(27)61)30-10-11-33(57)49-38(30)60/h5-9,20-21,24,26,30H,10-19,22-23H2,1-4H3,(H,47,59)(H,46,48,50)(H,49,57,60).

What are the key properties of 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-3-methoxybenzamide?

4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-3-methoxybenzamide has a molecular weight of 885.93 g/mol, XLogP of 2.00, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]acetyl]piperidin-4-yl]-3-methoxybenzamide is sourced from PubChem (CID 177098348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).