3-(11-amino-10-fluoro-9-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione

C18H22FN3O4 — CID 175630959

About 3-(11-amino-10-fluoro-9-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione

3-(11-amino-10-fluoro-9-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione (PubChem CID 175630959) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is 3-(11-amino-10-fluoro-9-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-(11-amino-10-fluoro-9-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione
• PubChem CID: 175630959
• Molecular Formula: C18H22FN3O4
• Molecular Weight: 363.39 g/mol
• Exact Mass: 363.16
• IUPAC Name: 3-(11-amino-10-fluoro-9-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione
• SMILES: COC1=C2CCCCN(C3CCC(=O)NC3=O)C(=O)C2=CC=C(N)C1F
• InChI: InChI=1S/C18H22FN3O4/c1-26-16-10-4-2-3-9-22(13-7-8-14(23)21-17(13)24)18(25)11(10)5-6-12(20)15(16)19/h5-6,13,15H,2-4,7-9,20H2,1H3,(H,21,23,24)
• InChIKey: WSYKPKDBEFACAZ-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.39
LogP ≤ 5	0.83
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 3-(11-amino-10-fluoro-9-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione?

The IUPAC name of 3-(11-amino-10-fluoro-9-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione (CID 175630959) is 3-(11-amino-10-fluoro-9-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione.

What is the SMILES notation for 3-(11-amino-10-fluoro-9-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione?

The canonical SMILES for 3-(11-amino-10-fluoro-9-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione is COC1=C2CCCCN(C3CCC(=O)NC3=O)C(=O)C2=CC=C(N)C1F.

What is the InChIKey of 3-(11-amino-10-fluoro-9-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione?

The InChIKey is WSYKPKDBEFACAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-26-16-10-4-2-3-9-22(13-7-8-14(23)21-17(13)24)18(25)11(10)5-6-12(20)15(16)19/h5-6,13,15H,2-4,7-9,20H2,1H3,(H,21,23,24).

What are the key properties of 3-(11-amino-10-fluoro-9-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione?

3-(11-amino-10-fluoro-9-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione has a molecular weight of 363.39 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(11-amino-10-fluoro-9-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione is sourced from PubChem (CID 175630959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).