(12S)-8-[4-[(2R)-2-(3-aminopropanoylamino)propanoyl]oxypiperidin-1-yl]-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

C25H31FN4O6 — CID 68858278

About (12S)-8-[4-[(2R)-2-(3-aminopropanoylamino)propanoyl]oxypiperidin-1-yl]-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

(12S)-8-[4-[(2R)-2-(3-aminopropanoylamino)propanoyl]oxypiperidin-1-yl]-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid (PubChem CID 68858278) has the molecular formula C25H31FN4O6 and a molecular weight of 502.54 g/mol. Its IUPAC name is (12S)-8-[4-[(2R)-2-(3-aminopropanoylamino)propanoyl]oxypiperidin-1-yl]-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid.

Molecular Properties

• Compound Name: (12S)-8-[4-[(2R)-2-(3-aminopropanoylamino)propanoyl]oxypiperidin-1-yl]-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
• PubChem CID: 68858278
• Molecular Formula: C25H31FN4O6
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.22
• IUPAC Name: (12S)-8-[4-[(2R)-2-(3-aminopropanoylamino)propanoyl]oxypiperidin-1-yl]-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
• SMILES: C[C@@H](NC(=O)CCN)C(=O)OC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2CC[C@@H]4C)CC1
• InChI: InChI=1S/C25H31FN4O6/c1-13-3-4-16-21-17(23(32)18(24(33)34)12-30(13)21)11-19(26)22(16)29-9-6-15(7-10-29)36-25(35)14(2)28-20(31)5-8-27/h11-15H,3-10,27H2,1-2H3,(H,28,31)(H,33,34)/t13-,14+/m0/s1
• InChIKey: FBRGVRDLFAAUNN-UONOGXRCSA-N
• XLogP: 1.71
• TPSA: 143.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (12S)-8-[4-[(2R)-2-(3-aminopropanoylamino)propanoyl]oxypiperidin-1-yl]-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid (CID 68858278) is (12S)-8-[4-[(2R)-2-(3-aminopropanoylamino)propanoyl]oxypiperidin-1-yl]-7-fluoro-12-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 (12S)-8-[4-[(2R)-2-(3-aminopropanoylamino)propanoyl]oxypiperidin-1-yl]-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?

The canonical SMILES for (12S)-8-[4-[(2R)-2-(3-aminopropanoylamino)propanoyl]oxypiperidin-1-yl]-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid is C[C@@H](NC(=O)CCN)C(=O)OC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2CC[C@@H]4C)CC1.

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

The InChIKey is FBRGVRDLFAAUNN-UONOGXRCSA-N. The full InChI is InChI=1S/C25H31FN4O6/c1-13-3-4-16-21-17(23(32)18(24(33)34)12-30(13)21)11-19(26)22(16)29-9-6-15(7-10-29)36-25(35)14(2)28-20(31)5-8-27/h11-15H,3-10,27H2,1-2H3,(H,28,31)(H,33,34)/t13-,14+/m0/s1.

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

(12S)-8-[4-[(2R)-2-(3-aminopropanoylamino)propanoyl]oxypiperidin-1-yl]-7-fluoro-12-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 502.54 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-8-[4-[(2R)-2-(3-aminopropanoylamino)propanoyl]oxypiperidin-1-yl]-7-fluoro-12-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 68858278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).