11-[[2-(trifluoromethyl)phenyl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

C16H9F3N4O2 — CID 59507125

IUPAC11-[[2-(trifluoromethyl)phenyl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESO=C1c2cnc3[nH]ncc3c2C(=O)N1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C16H9F3N4O2/c17-16(18,19)11-4-2-1-3-8(11)7-23-14(24)10-5-20-13-9(6-21-22-13)12(10)15(23)25/h1-6H,7H2,(H,20,21,22)
InChIKeyFISWQNKHYKFUNZ-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.77
Rot. Bonds2

About 11-[[2-(trifluoromethyl)phenyl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

11-[[2-(trifluoromethyl)phenyl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (PubChem CID 59507125) has the molecular formula C16H9F3N4O2 and a molecular weight of 346.27 g/mol. Its IUPAC name is 11-[[2-(trifluoromethyl)phenyl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name11-[[2-(trifluoromethyl)phenyl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
PubChem CID59507125
Molecular FormulaC16H9F3N4O2
Molecular Weight346.27 g/mol
Exact Mass346.07
IUPAC Name11-[[2-(trifluoromethyl)phenyl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESO=C1c2cnc3[nH]ncc3c2C(=O)N1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C16H9F3N4O2/c17-16(18,19)11-4-2-1-3-8(11)7-23-14(24)10-5-20-13-9(6-21-22-13)12(10)15(23)25/h1-6H,7H2,(H,20,21,22)
InChIKeyFISWQNKHYKFUNZ-UHFFFAOYSA-N
XLogP2.77
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[[2-(trifluoromethyl)phenyl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 11-[[2-(trifluoromethyl)phenyl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (CID 59507125) is 11-[[2-(trifluoromethyl)phenyl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 11-[[2-(trifluoromethyl)phenyl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 11-[[2-(trifluoromethyl)phenyl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is O=C1c2cnc3[nH]ncc3c2C(=O)N1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 11-[[2-(trifluoromethyl)phenyl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is FISWQNKHYKFUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4O2/c17-16(18,19)11-4-2-1-3-8(11)7-23-14(24)10-5-20-13-9(6-21-22-13)12(10)15(23)25/h1-6H,7H2,(H,20,21,22).
What are the key properties of 11-[[2-(trifluoromethyl)phenyl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
11-[[2-(trifluoromethyl)phenyl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 346.27 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[2-(trifluoromethyl)phenyl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 59507125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).