(5R)-11,11-difluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

C13H16F2N4O3 — CID 146625523

IUPAC(5R)-11,11-difluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)O)C(=O)N(C)CC(F)(F)C3
InChIInChI=1S/C13H16F2N4O3/c1-7-3-9-8(4-18(7)12(21)22)10-11(20)17(2)5-13(14,15)6-19(10)16-9/h7H,3-6H2,1-2H3,(H,21,22)/t7-/m1/s1
InChIKeyQMYQBSPYBBGXIY-SSDOTTSWSA-N
MW314.29 g/mol
LogP1.03
Rot. Bonds

About (5R)-11,11-difluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

(5R)-11,11-difluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (PubChem CID 146625523) has the molecular formula C13H16F2N4O3 and a molecular weight of 314.29 g/mol. Its IUPAC name is (5R)-11,11-difluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid.

Molecular Properties

Compound Name(5R)-11,11-difluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
PubChem CID146625523
Molecular FormulaC13H16F2N4O3
Molecular Weight314.29 g/mol
Exact Mass314.12
IUPAC Name(5R)-11,11-difluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)O)C(=O)N(C)CC(F)(F)C3
InChIInChI=1S/C13H16F2N4O3/c1-7-3-9-8(4-18(7)12(21)22)10-11(20)17(2)5-13(14,15)6-19(10)16-9/h7H,3-6H2,1-2H3,(H,21,22)/t7-/m1/s1
InChIKeyQMYQBSPYBBGXIY-SSDOTTSWSA-N
XLogP1.03
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R)-11,11-difluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-11,11-difluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
The IUPAC name of (5R)-11,11-difluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (CID 146625523) is (5R)-11,11-difluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid.
What is the SMILES notation for (5R)-11,11-difluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
The canonical SMILES for (5R)-11,11-difluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is C[C@@H]1Cc2nn3c(c2CN1C(=O)O)C(=O)N(C)CC(F)(F)C3.
What is the InChIKey of (5R)-11,11-difluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
The InChIKey is QMYQBSPYBBGXIY-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H16F2N4O3/c1-7-3-9-8(4-18(7)12(21)22)10-11(20)17(2)5-13(14,15)6-19(10)16-9/h7H,3-6H2,1-2H3,(H,21,22)/t7-/m1/s1.
What are the key properties of (5R)-11,11-difluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
(5R)-11,11-difluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid has a molecular weight of 314.29 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-11,11-difluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is sourced from PubChem (CID 146625523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).