14,14-difluoro-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

C13H17F2N3O3 — CID 155341372

About 14,14-difluoro-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

14,14-difluoro-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (PubChem CID 155341372) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is 14,14-difluoro-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid.

Molecular Properties

• Compound Name: 14,14-difluoro-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
• PubChem CID: 155341372
• Molecular Formula: C13H17F2N3O3
• Molecular Weight: 301.29 g/mol
• Exact Mass: 301.12
• IUPAC Name: 14,14-difluoro-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
• SMILES: CC1(O)CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)O)C3
• InChI: InChI=1S/C13H17F2N3O3/c1-12(21)3-4-13(14,15)10-8-6-17(11(19)20)5-2-9(8)16-18(10)7-12/h21H,2-7H2,1H3,(H,19,20)
• InChIKey: XYWQWNLJLSEHLZ-UHFFFAOYSA-N
• XLogP: 1.56
• 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	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14,14-difluoro-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?

The IUPAC name of 14,14-difluoro-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (CID 155341372) is 14,14-difluoro-11-hydroxy-11-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-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?

The canonical SMILES for 14,14-difluoro-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is CC1(O)CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)O)C3.

What is the InChIKey of 14,14-difluoro-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?

The InChIKey is XYWQWNLJLSEHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O3/c1-12(21)3-4-13(14,15)10-8-6-17(11(19)20)5-2-9(8)16-18(10)7-12/h21H,2-7H2,1H3,(H,19,20).

What are the key properties of 14,14-difluoro-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?

14,14-difluoro-11-hydroxy-11-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 1.56, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14,14-difluoro-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is sourced from PubChem (CID 155341372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).