3-(9,12-difluoro-11-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione

C18H20F2N2O4 — CID 175631312

About 3-(9,12-difluoro-11-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione

3-(9,12-difluoro-11-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione (PubChem CID 175631312) has the molecular formula C18H20F2N2O4 and a molecular weight of 366.36 g/mol. Its IUPAC name is 3-(9,12-difluoro-11-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-(9,12-difluoro-11-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione
• PubChem CID: 175631312
• Molecular Formula: C18H20F2N2O4
• Molecular Weight: 366.36 g/mol
• Exact Mass: 366.14
• IUPAC Name: 3-(9,12-difluoro-11-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione
• SMILES: COC1=C(F)C=C2C(=O)N(C3CCC(=O)NC3=O)CCCCC2=C(F)C1
• InChI: InChI=1S/C18H20F2N2O4/c1-26-15-9-12(19)10-4-2-3-7-22(18(25)11(10)8-13(15)20)14-5-6-16(23)21-17(14)24/h8,14H,2-7,9H2,1H3,(H,21,23,24)
• InChIKey: UTTVPHWUNVRPGW-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.36
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(9,12-difluoro-11-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-(9,12-difluoro-11-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione (CID 175631312) is 3-(9,12-difluoro-11-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-(9,12-difluoro-11-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-(9,12-difluoro-11-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione is COC1=C(F)C=C2C(=O)N(C3CCC(=O)NC3=O)CCCCC2=C(F)C1.

What is the InChIKey of 3-(9,12-difluoro-11-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione?

The InChIKey is UTTVPHWUNVRPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O4/c1-26-15-9-12(19)10-4-2-3-7-22(18(25)11(10)8-13(15)20)14-5-6-16(23)21-17(14)24/h8,14H,2-7,9H2,1H3,(H,21,23,24).

What are the key properties of 3-(9,12-difluoro-11-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione?

3-(9,12-difluoro-11-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 366.36 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9,12-difluoro-11-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 175631312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).