14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid

C13H16FN3O3 — CID 155343882

About 14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid

14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid (PubChem CID 155343882) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid.

Molecular Properties

• Compound Name: 14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid
• PubChem CID: 155343882
• Molecular Formula: C13H16FN3O3
• Molecular Weight: 281.29 g/mol
• Exact Mass: 281.12
• IUPAC Name: 14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid
• SMILES: CC1Cc2nn3c(c2CN1C(=O)O)C(F)=CC(O)CC3
• InChI: InChI=1S/C13H16FN3O3/c1-7-4-11-9(6-16(7)13(19)20)12-10(14)5-8(18)2-3-17(12)15-11/h5,7-8,18H,2-4,6H2,1H3,(H,19,20)
• InChIKey: CDKXQTFZQSGDAF-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 78.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	281.29
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid?

The IUPAC name of 14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid (CID 155343882) is 14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid.

What is the SMILES notation for 14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid?

The canonical SMILES for 14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid is CC1Cc2nn3c(c2CN1C(=O)O)C(F)=CC(O)CC3.

What is the InChIKey of 14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid?

The InChIKey is CDKXQTFZQSGDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-7-4-11-9(6-16(7)13(19)20)12-10(14)5-8(18)2-3-17(12)15-11/h5,7-8,18H,2-4,6H2,1H3,(H,19,20).

What are the key properties of 14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid?

14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid has a molecular weight of 281.29 g/mol, XLogP of 1.38, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid is sourced from PubChem (CID 155343882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).