11-methylidene-14-oxo-13-(2,2,2-trifluoroethyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

C14H15F3N4O3 — CID 155342717

IUPAC11-methylidene-14-oxo-13-(2,2,2-trifluoroethyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
SMILESC=C1CN(CC(F)(F)F)C(=O)c2c3c(nn2C1)CCN(C(=O)O)C3
InChIInChI=1S/C14H15F3N4O3/c1-8-4-20(7-14(15,16)17)12(22)11-9-6-19(13(23)24)3-2-10(9)18-21(11)5-8/h1-7H2,(H,23,24)
InChIKeyCCKDTCZRUIGTMS-UHFFFAOYSA-N
MW344.29 g/mol
LogP1.49
Rot. Bonds1

About 11-methylidene-14-oxo-13-(2,2,2-trifluoroethyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

11-methylidene-14-oxo-13-(2,2,2-trifluoroethyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (PubChem CID 155342717) has the molecular formula C14H15F3N4O3 and a molecular weight of 344.29 g/mol. Its IUPAC name is 11-methylidene-14-oxo-13-(2,2,2-trifluoroethyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid.

Molecular Properties

Compound Name11-methylidene-14-oxo-13-(2,2,2-trifluoroethyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
PubChem CID155342717
Molecular FormulaC14H15F3N4O3
Molecular Weight344.29 g/mol
Exact Mass344.11
IUPAC Name11-methylidene-14-oxo-13-(2,2,2-trifluoroethyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
SMILESC=C1CN(CC(F)(F)F)C(=O)c2c3c(nn2C1)CCN(C(=O)O)C3
InChIInChI=1S/C14H15F3N4O3/c1-8-4-20(7-14(15,16)17)12(22)11-9-6-19(13(23)24)3-2-10(9)18-21(11)5-8/h1-7H2,(H,23,24)
InChIKeyCCKDTCZRUIGTMS-UHFFFAOYSA-N
XLogP1.49
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-methylidene-14-oxo-13-(2,2,2-trifluoroethyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
The IUPAC name of 11-methylidene-14-oxo-13-(2,2,2-trifluoroethyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (CID 155342717) is 11-methylidene-14-oxo-13-(2,2,2-trifluoroethyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid.
What is the SMILES notation for 11-methylidene-14-oxo-13-(2,2,2-trifluoroethyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
The canonical SMILES for 11-methylidene-14-oxo-13-(2,2,2-trifluoroethyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is C=C1CN(CC(F)(F)F)C(=O)c2c3c(nn2C1)CCN(C(=O)O)C3.
What is the InChIKey of 11-methylidene-14-oxo-13-(2,2,2-trifluoroethyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
The InChIKey is CCKDTCZRUIGTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O3/c1-8-4-20(7-14(15,16)17)12(22)11-9-6-19(13(23)24)3-2-10(9)18-21(11)5-8/h1-7H2,(H,23,24).
What are the key properties of 11-methylidene-14-oxo-13-(2,2,2-trifluoroethyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
11-methylidene-14-oxo-13-(2,2,2-trifluoroethyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid has a molecular weight of 344.29 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methylidene-14-oxo-13-(2,2,2-trifluoroethyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is sourced from PubChem (CID 155342717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).