5-(6-amino-5-fluoro-5-methylhexyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C21H28FN3O2 — CID 174200992

About 5-(6-amino-5-fluoro-5-methylhexyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-(6-amino-5-fluoro-5-methylhexyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 174200992) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is 5-(6-amino-5-fluoro-5-methylhexyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-(6-amino-5-fluoro-5-methylhexyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 174200992
• Molecular Formula: C21H28FN3O2
• Molecular Weight: 373.47 g/mol
• Exact Mass: 373.22
• IUPAC Name: 5-(6-amino-5-fluoro-5-methylhexyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3cc(CCCCC(C)(F)CN)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C21H28FN3O2/c1-14-6-9-18(19(26)24-14)25-12-16-11-15(7-8-17(16)20(25)27)5-3-4-10-21(2,22)13-23/h7-8,11,18H,1,3-6,9-10,12-13,23H2,2H3,(H,24,26)
• InChIKey: XBDNJSHDGSQDOO-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.47
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(6-amino-5-fluoro-5-methylhexyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 5-(6-amino-5-fluoro-5-methylhexyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 174200992) is 5-(6-amino-5-fluoro-5-methylhexyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 5-(6-amino-5-fluoro-5-methylhexyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 5-(6-amino-5-fluoro-5-methylhexyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(CCCCC(C)(F)CN)ccc3C2=O)C(=O)N1.

What is the InChIKey of 5-(6-amino-5-fluoro-5-methylhexyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The InChIKey is XBDNJSHDGSQDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-14-6-9-18(19(26)24-14)25-12-16-11-15(7-8-17(16)20(25)27)5-3-4-10-21(2,22)13-23/h7-8,11,18H,1,3-6,9-10,12-13,23H2,2H3,(H,24,26).

What are the key properties of 5-(6-amino-5-fluoro-5-methylhexyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

5-(6-amino-5-fluoro-5-methylhexyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 373.47 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-amino-5-fluoro-5-methylhexyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 174200992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).