(5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid

C15H19F2N5O4 — CID 146657497

IUPAC(5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)O)C(=O)N(C)N=C(COCC(F)F)C3
InChIInChI=1S/C15H19F2N5O4/c1-8-3-11-10(5-21(8)15(24)25)13-14(23)20(2)18-9(4-22(13)19-11)6-26-7-12(16)17/h8,12H,3-7H2,1-2H3,(H,24,25)/t8-/m1/s1
InChIKeyDRVDRIFGSHBRDE-MRVPVSSYSA-N
MW371.34 g/mol
LogP1.03
Rot. Bonds4

About (5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid

(5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid (PubChem CID 146657497) has the molecular formula C15H19F2N5O4 and a molecular weight of 371.34 g/mol. Its IUPAC name is (5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid.

Molecular Properties

Compound Name(5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid
PubChem CID146657497
Molecular FormulaC15H19F2N5O4
Molecular Weight371.34 g/mol
Exact Mass371.14
IUPAC Name(5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)O)C(=O)N(C)N=C(COCC(F)F)C3
InChIInChI=1S/C15H19F2N5O4/c1-8-3-11-10(5-21(8)15(24)25)13-14(23)20(2)18-9(4-22(13)19-11)6-26-7-12(16)17/h8,12H,3-7H2,1-2H3,(H,24,25)/t8-/m1/s1
InChIKeyDRVDRIFGSHBRDE-MRVPVSSYSA-N
XLogP1.03
TPSA100.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid?
The IUPAC name of (5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid (CID 146657497) is (5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid.
What is the SMILES notation for (5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid?
The canonical SMILES for (5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid is C[C@@H]1Cc2nn3c(c2CN1C(=O)O)C(=O)N(C)N=C(COCC(F)F)C3.
What is the InChIKey of (5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid?
The InChIKey is DRVDRIFGSHBRDE-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H19F2N5O4/c1-8-3-11-10(5-21(8)15(24)25)13-14(23)20(2)18-9(4-22(13)19-11)6-26-7-12(16)17/h8,12H,3-7H2,1-2H3,(H,24,25)/t8-/m1/s1.
What are the key properties of (5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid?
(5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid has a molecular weight of 371.34 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid is sourced from PubChem (CID 146657497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).