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

C13H17F2N3O3 — CID 175206477

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

(5R)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (PubChem CID 175206477) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is (5R)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid.

Molecular Properties

• Compound Name: (5R)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
• PubChem CID: 175206477
• Molecular Formula: C13H17F2N3O3
• Molecular Weight: 301.29 g/mol
• Exact Mass: 301.12
• IUPAC Name: (5R)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
• SMILES: C[C@@H]1Cc2nn3c(c2CN1C(=O)O)C(F)(F)CCC(O)C3
• InChI: InChI=1S/C13H17F2N3O3/c1-7-4-10-9(6-17(7)12(20)21)11-13(14,15)3-2-8(19)5-18(11)16-10/h7-8,19H,2-6H2,1H3,(H,20,21)/t7-,8?/m1/s1
• InChIKey: MDPDSUGAHODPPK-GVHYBUMESA-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 (5R)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?

The IUPAC name of (5R)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (CID 175206477) is (5R)-14,14-difluoro-11-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 (5R)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?

The canonical SMILES for (5R)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is C[C@@H]1Cc2nn3c(c2CN1C(=O)O)C(F)(F)CCC(O)C3.

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

The InChIKey is MDPDSUGAHODPPK-GVHYBUMESA-N. The full InChI is InChI=1S/C13H17F2N3O3/c1-7-4-10-9(6-17(7)12(20)21)11-13(14,15)3-2-8(19)5-18(11)16-10/h7-8,19H,2-6H2,1H3,(H,20,21)/t7-,8?/m1/s1.

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

(5R)-14,14-difluoro-11-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 (5R)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is sourced from PubChem (CID 175206477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).