(5R)-14,14-difluoro-13-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

C13H17F2N3O3 — CID 155341577

IUPAC(5R)-14,14-difluoro-13-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)O)C(F)(F)C(O)CCC3
InChIInChI=1S/C13H17F2N3O3/c1-7-5-9-8(6-17(7)12(20)21)11-13(14,15)10(19)3-2-4-18(11)16-9/h7,10,19H,2-6H2,1H3,(H,20,21)/t7-,10?/m1/s1
InChIKeyHUQNUFAADAWWGA-PVSHWOEXSA-N
MW301.29 g/mol
LogP1.55
Rot. Bonds

About (5R)-14,14-difluoro-13-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

(5R)-14,14-difluoro-13-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (PubChem CID 155341577) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is (5R)-14,14-difluoro-13-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-13-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
PubChem CID155341577
Molecular FormulaC13H17F2N3O3
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC Name(5R)-14,14-difluoro-13-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)O)C(F)(F)C(O)CCC3
InChIInChI=1S/C13H17F2N3O3/c1-7-5-9-8(6-17(7)12(20)21)11-13(14,15)10(19)3-2-4-18(11)16-9/h7,10,19H,2-6H2,1H3,(H,20,21)/t7-,10?/m1/s1
InChIKeyHUQNUFAADAWWGA-PVSHWOEXSA-N
XLogP1.55
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-14,14-difluoro-13-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-13-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (CID 155341577) is (5R)-14,14-difluoro-13-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-13-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-13-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)C(O)CCC3.
What is the InChIKey of (5R)-14,14-difluoro-13-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
The InChIKey is HUQNUFAADAWWGA-PVSHWOEXSA-N. The full InChI is InChI=1S/C13H17F2N3O3/c1-7-5-9-8(6-17(7)12(20)21)11-13(14,15)10(19)3-2-4-18(11)16-9/h7,10,19H,2-6H2,1H3,(H,20,21)/t7-,10?/m1/s1.
What are the key properties of (5R)-14,14-difluoro-13-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
(5R)-14,14-difluoro-13-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-13-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is sourced from PubChem (CID 155341577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).