6-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-5-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexa-1,5-diene-1-carboxylic acid

C22H31FN4O6 — CID 134580175

About 6-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-5-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexa-1,5-diene-1-carboxylic acid

6-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-5-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 134580175) has the molecular formula C22H31FN4O6 and a molecular weight of 466.51 g/mol. Its IUPAC name is 6-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-5-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-5-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexa-1,5-diene-1-carboxylic acid
• PubChem CID: 134580175
• Molecular Formula: C22H31FN4O6
• Molecular Weight: 466.51 g/mol
• Exact Mass: 466.22
• IUPAC Name: 6-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-5-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexa-1,5-diene-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(C2CC=C(C(=O)O)C(CNC3CCC(=O)NC3=O)=C2F)CC1
• InChI: InChI=1S/C22H31FN4O6/c1-22(2,3)33-21(32)27-10-8-26(9-11-27)16-6-4-13(20(30)31)14(18(16)23)12-24-15-5-7-17(28)25-19(15)29/h4,15-16,24H,5-12H2,1-3H3,(H,30,31)(H,25,28,29)
• InChIKey: RDOPHORJHYDRFP-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.51
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-5-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexa-1,5-diene-1-carboxylic acid?

The IUPAC name of 6-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-5-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexa-1,5-diene-1-carboxylic acid (CID 134580175) is 6-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-5-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexa-1,5-diene-1-carboxylic acid.

What is the SMILES notation for 6-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-5-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexa-1,5-diene-1-carboxylic acid?

The canonical SMILES for 6-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-5-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexa-1,5-diene-1-carboxylic acid is CC(C)(C)OC(=O)N1CCN(C2CC=C(C(=O)O)C(CNC3CCC(=O)NC3=O)=C2F)CC1.

What is the InChIKey of 6-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-5-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexa-1,5-diene-1-carboxylic acid?

The InChIKey is RDOPHORJHYDRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O6/c1-22(2,3)33-21(32)27-10-8-26(9-11-27)16-6-4-13(20(30)31)14(18(16)23)12-24-15-5-7-17(28)25-19(15)29/h4,15-16,24H,5-12H2,1-3H3,(H,30,31)(H,25,28,29).

What are the key properties of 6-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-5-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexa-1,5-diene-1-carboxylic acid?

6-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-5-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 466.51 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-5-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 134580175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).