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

C40H48F4N10O5 — CID 167463645

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-[4-[[4-[4-(2,6-dioxopiperidin-4-yl)-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-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-[4-[[4-[4-(2,6-dioxopiperidin-4-yl)-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzamide (PubChem CID 167463645) has the molecular formula C40H48F4N10O5 and a molecular weight of 824.88 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-[4-[[4-[4-(2,6-dioxopiperidin-4-yl)-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-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-[4-[[4-[4-(2,6-dioxopiperidin-4-yl)-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzamide
• PubChem CID: 167463645
• Molecular Formula: C40H48F4N10O5
• Molecular Weight: 824.88 g/mol
• Exact Mass: 824.37
• 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-[4-[[4-[4-(2,6-dioxopiperidin-4-yl)-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NN2CCC(CN3CCN(c4c(F)cc(C5CC(=O)NC(=O)C5)cc4F)CC3)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C40H48F4N10O5/c1-23(2)54-22-40(43,44)38(58)50(3)31-20-45-39(48-36(31)54)46-30-6-5-25(17-32(30)59-4)37(57)49-53-9-7-24(8-10-53)21-51-11-13-52(14-12-51)35-28(41)15-26(16-29(35)42)27-18-33(55)47-34(56)19-27/h5-6,15-17,20,23-24,27H,7-14,18-19,21-22H2,1-4H3,(H,49,57)(H,45,46,48)(H,47,55,56)
• InChIKey: PQRWSVXULPQSEV-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 155.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.88
LogP ≤ 5	4.03
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-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[[4-[4-(2,6-dioxopiperidin-4-yl)-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-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-[4-[[4-[4-(2,6-dioxopiperidin-4-yl)-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzamide (CID 167463645) 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-[4-[[4-[4-(2,6-dioxopiperidin-4-yl)-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-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-[4-[[4-[4-(2,6-dioxopiperidin-4-yl)-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-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-[4-[[4-[4-(2,6-dioxopiperidin-4-yl)-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzamide is COc1cc(C(=O)NN2CCC(CN3CCN(c4c(F)cc(C5CC(=O)NC(=O)C5)cc4F)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-[4-[[4-[4-(2,6-dioxopiperidin-4-yl)-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzamide?

The InChIKey is PQRWSVXULPQSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F4N10O5/c1-23(2)54-22-40(43,44)38(58)50(3)31-20-45-39(48-36(31)54)46-30-6-5-25(17-32(30)59-4)37(57)49-53-9-7-24(8-10-53)21-51-11-13-52(14-12-51)35-28(41)15-26(16-29(35)42)27-18-33(55)47-34(56)19-27/h5-6,15-17,20,23-24,27H,7-14,18-19,21-22H2,1-4H3,(H,49,57)(H,45,46,48)(H,47,55,56).

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-[4-[[4-[4-(2,6-dioxopiperidin-4-yl)-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-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-[4-[[4-[4-(2,6-dioxopiperidin-4-yl)-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzamide has a molecular weight of 824.88 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 12 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-[4-[[4-[4-(2,6-dioxopiperidin-4-yl)-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzamide is sourced from PubChem (CID 167463645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).