14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

C13H17F2N3O3 — CID 155341719

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

14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (PubChem CID 155341719) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is 14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid.

Molecular Properties

• Compound Name: 14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
• PubChem CID: 155341719
• Molecular Formula: C13H17F2N3O3
• Molecular Weight: 301.29 g/mol
• Exact Mass: 301.12
• IUPAC Name: 14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
• SMILES: CC1Cc2nn3c(c2CN1C(=O)O)C(F)(F)CC(O)CC3
• InChI: InChI=1S/C13H17F2N3O3/c1-7-4-10-9(6-17(7)12(20)21)11-13(14,15)5-8(19)2-3-18(11)16-10/h7-8,19H,2-6H2,1H3,(H,20,21)
• InChIKey: ZWVMUGPHAUOHIP-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 78.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	301.29
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (CID 155341719) is 14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid.

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

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

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

The InChIKey is ZWVMUGPHAUOHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O3/c1-7-4-10-9(6-17(7)12(20)21)11-13(14,15)5-8(19)2-3-18(11)16-10/h7-8,19H,2-6H2,1H3,(H,20,21).

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

14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid has a molecular weight of 301.29 g/mol, XLogP of 1.55, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is sourced from PubChem (CID 155341719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).