4-[[4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-3-methylphenyl]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione

C30H34F2N4O3 — CID 170002145

About 4-[[4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-3-methylphenyl]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione

4-[[4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-3-methylphenyl]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170002145) has the molecular formula C30H34F2N4O3 and a molecular weight of 536.62 g/mol. Its IUPAC name is 4-[[4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-3-methylphenyl]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-3-methylphenyl]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170002145
• Molecular Formula: C30H34F2N4O3
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.26
• IUPAC Name: 4-[[4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-3-methylphenyl]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1cc(CNc2cccc3c2C(=O)N(C2CCCNC2=O)C3=O)ccc1CN1CCC2(CC1)CC(F)(F)C2
• InChI: InChI=1S/C30H34F2N4O3/c1-19-14-20(7-8-21(19)16-35-12-9-29(10-13-35)17-30(31,32)18-29)15-34-23-5-2-4-22-25(23)28(39)36(27(22)38)24-6-3-11-33-26(24)37/h2,4-5,7-8,14,24,34H,3,6,9-13,15-18H2,1H3,(H,33,37)
• InChIKey: BWEVUTIXUGDOJO-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-3-methylphenyl]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-3-methylphenyl]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 170002145) is 4-[[4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-3-methylphenyl]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-3-methylphenyl]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-3-methylphenyl]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione is Cc1cc(CNc2cccc3c2C(=O)N(C2CCCNC2=O)C3=O)ccc1CN1CCC2(CC1)CC(F)(F)C2.

What is the InChIKey of 4-[[4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-3-methylphenyl]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is BWEVUTIXUGDOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N4O3/c1-19-14-20(7-8-21(19)16-35-12-9-29(10-13-35)17-30(31,32)18-29)15-34-23-5-2-4-22-25(23)28(39)36(27(22)38)24-6-3-11-33-26(24)37/h2,4-5,7-8,14,24,34H,3,6,9-13,15-18H2,1H3,(H,33,37).

What are the key properties of 4-[[4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-3-methylphenyl]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione?

4-[[4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-3-methylphenyl]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 536.62 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-3-methylphenyl]methylamino]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170002145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).