7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-11-[(methylideneamino)methyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

C21H24FN3O4 — CID 143418240

About 7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-11-[(methylideneamino)methyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-11-[(methylideneamino)methyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid (PubChem CID 143418240) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is 7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-11-[(methylideneamino)methyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-11-[(methylideneamino)methyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
• PubChem CID: 143418240
• Molecular Formula: C21H24FN3O4
• Molecular Weight: 401.44 g/mol
• Exact Mass: 401.18
• IUPAC Name: 7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-11-[(methylideneamino)methyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
• SMILES: C=NCC1Cc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn(c23)C1C
• InChI: InChI=1S/C21H24FN3O4/c1-11-12(9-23-2)7-14-18-15(20(27)16(21(28)29)10-25(11)18)8-17(22)19(14)24-5-3-13(26)4-6-24/h8,10-13,26H,2-7,9H2,1H3,(H,28,29)
• InChIKey: VJEUJSLKTOFEJF-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 95.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.44
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-11-[(methylideneamino)methyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?

The IUPAC name of 7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-11-[(methylideneamino)methyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid (CID 143418240) is 7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-11-[(methylideneamino)methyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid.

What is the SMILES notation for 7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-11-[(methylideneamino)methyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?

The canonical SMILES for 7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-11-[(methylideneamino)methyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid is C=NCC1Cc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn(c23)C1C.

What is the InChIKey of 7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-11-[(methylideneamino)methyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?

The InChIKey is VJEUJSLKTOFEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-11-12(9-23-2)7-14-18-15(20(27)16(21(28)29)10-25(11)18)8-17(22)19(14)24-5-3-13(26)4-6-24/h8,10-13,26H,2-7,9H2,1H3,(H,28,29).

What are the key properties of 7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-11-[(methylideneamino)methyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?

7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-11-[(methylideneamino)methyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid has a molecular weight of 401.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-11-[(methylideneamino)methyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid is sourced from PubChem (CID 143418240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).