(11S)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

C12H15FN4O3 — CID 166651798

About (11S)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

(11S)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (PubChem CID 166651798) has the molecular formula C12H15FN4O3 and a molecular weight of 282.27 g/mol. Its IUPAC name is (11S)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid.

Molecular Properties

• Compound Name: (11S)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
• PubChem CID: 166651798
• Molecular Formula: C12H15FN4O3
• Molecular Weight: 282.27 g/mol
• Exact Mass: 282.11
• IUPAC Name: (11S)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
• SMILES: CN1C[C@H](F)Cn2nc3c(c2C1=O)CN(C(=O)O)CC3
• InChI: InChI=1S/C12H15FN4O3/c1-15-4-7(13)5-17-10(11(15)18)8-6-16(12(19)20)3-2-9(8)14-17/h7H,2-6H2,1H3,(H,19,20)/t7-/m0/s1
• InChIKey: SYCMLFMGRIPANS-ZETCQYMHSA-N
• XLogP: 0.34
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	282.27
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (11S)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?

The IUPAC name of (11S)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (CID 166651798) is (11S)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid.

What is the SMILES notation for (11S)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?

The canonical SMILES for (11S)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is CN1C[C@H](F)Cn2nc3c(c2C1=O)CN(C(=O)O)CC3.

What is the InChIKey of (11S)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?

The InChIKey is SYCMLFMGRIPANS-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H15FN4O3/c1-15-4-7(13)5-17-10(11(15)18)8-6-16(12(19)20)3-2-9(8)14-17/h7H,2-6H2,1H3,(H,19,20)/t7-/m0/s1.

What are the key properties of (11S)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?

(11S)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid has a molecular weight of 282.27 g/mol, XLogP of 0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is sourced from PubChem (CID 166651798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).