14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

C14H19F2N3O3 — CID 155341407

About 14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (PubChem CID 155341407) has the molecular formula C14H19F2N3O3 and a molecular weight of 315.32 g/mol. Its IUPAC name is 14,14-difluoro-11-(hydroxymethyl)-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-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
• PubChem CID: 155341407
• Molecular Formula: C14H19F2N3O3
• Molecular Weight: 315.32 g/mol
• Exact Mass: 315.14
• IUPAC Name: 14,14-difluoro-11-(hydroxymethyl)-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)CCC(CO)C3
• InChI: InChI=1S/C14H19F2N3O3/c1-8-4-11-10(6-18(8)13(21)22)12-14(15,16)3-2-9(7-20)5-19(12)17-11/h8-9,20H,2-7H2,1H3,(H,21,22)
• InChIKey: KFQJTTJIOVWKFR-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 78.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.32
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14,14-difluoro-11-(hydroxymethyl)-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-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (CID 155341407) is 14,14-difluoro-11-(hydroxymethyl)-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-11-(hydroxymethyl)-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-11-(hydroxymethyl)-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)CCC(CO)C3.

What is the InChIKey of 14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?

The InChIKey is KFQJTTJIOVWKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O3/c1-8-4-11-10(6-18(8)13(21)22)12-14(15,16)3-2-9(7-20)5-19(12)17-11/h8-9,20H,2-7H2,1H3,(H,21,22).

What are the key properties of 14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?

14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid has a molecular weight of 315.32 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is sourced from PubChem (CID 155341407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).