5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid;N-[4-(difluoromethoxy)cyclohexyl]oxan-3-amine

C26H36F3N3O6 — CID 169191048

About 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid;N-[4-(difluoromethoxy)cyclohexyl]oxan-3-amine

5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid;N-[4-(difluoromethoxy)cyclohexyl]oxan-3-amine (PubChem CID 169191048) has the molecular formula C26H36F3N3O6 and a molecular weight of 543.58 g/mol. Its IUPAC name is 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid;N-[4-(difluoromethoxy)cyclohexyl]oxan-3-amine.

Molecular Properties

• Compound Name: 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid;N-[4-(difluoromethoxy)cyclohexyl]oxan-3-amine
• PubChem CID: 169191048
• Molecular Formula: C26H36F3N3O6
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.26
• IUPAC Name: 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid;N-[4-(difluoromethoxy)cyclohexyl]oxan-3-amine
• SMILES: Cc1ccc2c(c1F)CN(C(CCC(=O)O)C(N)=O)C2=O.FC(F)OC1CCC(NC2CCCOC2)CC1
• InChI: InChI=1S/C14H15FN2O4.C12H21F2NO2/c1-7-2-3-8-9(12(7)15)6-17(14(8)21)10(13(16)20)4-5-11(18)19;13-12(14)17-11-5-3-9(4-6-11)15-10-2-1-7-16-8-10/h2-3,10H,4-6H2,1H3,(H2,16,20)(H,18,19);9-12,15H,1-8H2
• InChIKey: XVYOTKGICITNGA-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 131.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid;N-[4-(difluoromethoxy)cyclohexyl]oxan-3-amine?

The IUPAC name of 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid;N-[4-(difluoromethoxy)cyclohexyl]oxan-3-amine (CID 169191048) is 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid;N-[4-(difluoromethoxy)cyclohexyl]oxan-3-amine.

What is the SMILES notation for 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid;N-[4-(difluoromethoxy)cyclohexyl]oxan-3-amine?

The canonical SMILES for 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid;N-[4-(difluoromethoxy)cyclohexyl]oxan-3-amine is Cc1ccc2c(c1F)CN(C(CCC(=O)O)C(N)=O)C2=O.FC(F)OC1CCC(NC2CCCOC2)CC1.

What is the InChIKey of 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid;N-[4-(difluoromethoxy)cyclohexyl]oxan-3-amine?

The InChIKey is XVYOTKGICITNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O4.C12H21F2NO2/c1-7-2-3-8-9(12(7)15)6-17(14(8)21)10(13(16)20)4-5-11(18)19;13-12(14)17-11-5-3-9(4-6-11)15-10-2-1-7-16-8-10/h2-3,10H,4-6H2,1H3,(H2,16,20)(H,18,19);9-12,15H,1-8H2.

What are the key properties of 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid;N-[4-(difluoromethoxy)cyclohexyl]oxan-3-amine?

5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid;N-[4-(difluoromethoxy)cyclohexyl]oxan-3-amine has a molecular weight of 543.58 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid;N-[4-(difluoromethoxy)cyclohexyl]oxan-3-amine is sourced from PubChem (CID 169191048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).