4-[(4-cyclopentyl-6,6-difluoro-1,2-dimethyl-7-oxo-5H-1,4-diazepin-3-yl)iminomethylamino]-N-[1-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]azetidin-3-yl]piperidin-4-yl]-3-methoxybenzamide

C40H49F3N8O5 — CID 174041618

About 4-[(4-cyclopentyl-6,6-difluoro-1,2-dimethyl-7-oxo-5H-1,4-diazepin-3-yl)iminomethylamino]-N-[1-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]azetidin-3-yl]piperidin-4-yl]-3-methoxybenzamide

4-[(4-cyclopentyl-6,6-difluoro-1,2-dimethyl-7-oxo-5H-1,4-diazepin-3-yl)iminomethylamino]-N-[1-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]azetidin-3-yl]piperidin-4-yl]-3-methoxybenzamide (PubChem CID 174041618) has the molecular formula C40H49F3N8O5 and a molecular weight of 778.88 g/mol. Its IUPAC name is 4-[(4-cyclopentyl-6,6-difluoro-1,2-dimethyl-7-oxo-5H-1,4-diazepin-3-yl)iminomethylamino]-N-[1-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]azetidin-3-yl]piperidin-4-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[(4-cyclopentyl-6,6-difluoro-1,2-dimethyl-7-oxo-5H-1,4-diazepin-3-yl)iminomethylamino]-N-[1-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]azetidin-3-yl]piperidin-4-yl]-3-methoxybenzamide
• PubChem CID: 174041618
• Molecular Formula: C40H49F3N8O5
• Molecular Weight: 778.88 g/mol
• Exact Mass: 778.38
• IUPAC Name: 4-[(4-cyclopentyl-6,6-difluoro-1,2-dimethyl-7-oxo-5H-1,4-diazepin-3-yl)iminomethylamino]-N-[1-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]azetidin-3-yl]piperidin-4-yl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NC2CCN(C3CN(c4ccc(C5CCC(=O)NC5=O)cc4F)C3)CC2)ccc1NC=NC1=C(C)N(C)C(=O)C(F)(F)CN1C1CCCC1
• InChI: InChI=1S/C40H49F3N8O5/c1-24-36(51(28-6-4-5-7-28)22-40(42,43)39(55)48(24)2)45-23-44-32-11-8-26(19-34(32)56-3)37(53)46-27-14-16-49(17-15-27)29-20-50(21-29)33-12-9-25(18-31(33)41)30-10-13-35(52)47-38(30)54/h8-9,11-12,18-19,23,27-30H,4-7,10,13-17,20-22H2,1-3H3,(H,44,45)(H,46,53)(H,47,52,54)
• InChIKey: APHYFRDNTBYIQU-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 138.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	778.88
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopentyl-6,6-difluoro-1,2-dimethyl-7-oxo-5H-1,4-diazepin-3-yl)iminomethylamino]-N-[1-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]azetidin-3-yl]piperidin-4-yl]-3-methoxybenzamide?

The IUPAC name of 4-[(4-cyclopentyl-6,6-difluoro-1,2-dimethyl-7-oxo-5H-1,4-diazepin-3-yl)iminomethylamino]-N-[1-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]azetidin-3-yl]piperidin-4-yl]-3-methoxybenzamide (CID 174041618) is 4-[(4-cyclopentyl-6,6-difluoro-1,2-dimethyl-7-oxo-5H-1,4-diazepin-3-yl)iminomethylamino]-N-[1-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]azetidin-3-yl]piperidin-4-yl]-3-methoxybenzamide.

What is the SMILES notation for 4-[(4-cyclopentyl-6,6-difluoro-1,2-dimethyl-7-oxo-5H-1,4-diazepin-3-yl)iminomethylamino]-N-[1-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]azetidin-3-yl]piperidin-4-yl]-3-methoxybenzamide?

The canonical SMILES for 4-[(4-cyclopentyl-6,6-difluoro-1,2-dimethyl-7-oxo-5H-1,4-diazepin-3-yl)iminomethylamino]-N-[1-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]azetidin-3-yl]piperidin-4-yl]-3-methoxybenzamide is COc1cc(C(=O)NC2CCN(C3CN(c4ccc(C5CCC(=O)NC5=O)cc4F)C3)CC2)ccc1NC=NC1=C(C)N(C)C(=O)C(F)(F)CN1C1CCCC1.

What is the InChIKey of 4-[(4-cyclopentyl-6,6-difluoro-1,2-dimethyl-7-oxo-5H-1,4-diazepin-3-yl)iminomethylamino]-N-[1-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]azetidin-3-yl]piperidin-4-yl]-3-methoxybenzamide?

The InChIKey is APHYFRDNTBYIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49F3N8O5/c1-24-36(51(28-6-4-5-7-28)22-40(42,43)39(55)48(24)2)45-23-44-32-11-8-26(19-34(32)56-3)37(53)46-27-14-16-49(17-15-27)29-20-50(21-29)33-12-9-25(18-31(33)41)30-10-13-35(52)47-38(30)54/h8-9,11-12,18-19,23,27-30H,4-7,10,13-17,20-22H2,1-3H3,(H,44,45)(H,46,53)(H,47,52,54).

What are the key properties of 4-[(4-cyclopentyl-6,6-difluoro-1,2-dimethyl-7-oxo-5H-1,4-diazepin-3-yl)iminomethylamino]-N-[1-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]azetidin-3-yl]piperidin-4-yl]-3-methoxybenzamide?

4-[(4-cyclopentyl-6,6-difluoro-1,2-dimethyl-7-oxo-5H-1,4-diazepin-3-yl)iminomethylamino]-N-[1-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]azetidin-3-yl]piperidin-4-yl]-3-methoxybenzamide has a molecular weight of 778.88 g/mol, XLogP of 4.42, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-cyclopentyl-6,6-difluoro-1,2-dimethyl-7-oxo-5H-1,4-diazepin-3-yl)iminomethylamino]-N-[1-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]azetidin-3-yl]piperidin-4-yl]-3-methoxybenzamide is sourced from PubChem (CID 174041618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).