(6S)-13-(trifluoromethyl)-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-2,7-dione

C12H9F3N2O2 — CID 54425790

IUPAC(6S)-13-(trifluoromethyl)-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-2,7-dione
SMILESO=C1Nc2cccc(C(F)(F)F)c2C(=O)N2CC[C@@H]12
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)6-2-1-3-7-9(6)11(19)17-5-4-8(17)10(18)16-7/h1-3,8H,4-5H2,(H,16,18)/t8-/m0/s1
InChIKeyWDYXEXVOTWVPKW-QMMMGPOBSA-N
MW270.21 g/mol
LogP1.87
Rot. Bonds

About (6S)-13-(trifluoromethyl)-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-2,7-dione

(6S)-13-(trifluoromethyl)-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-2,7-dione (PubChem CID 54425790) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is (6S)-13-(trifluoromethyl)-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-2,7-dione.

Molecular Properties

Compound Name(6S)-13-(trifluoromethyl)-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-2,7-dione
PubChem CID54425790
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name(6S)-13-(trifluoromethyl)-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-2,7-dione
SMILESO=C1Nc2cccc(C(F)(F)F)c2C(=O)N2CC[C@@H]12
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)6-2-1-3-7-9(6)11(19)17-5-4-8(17)10(18)16-7/h1-3,8H,4-5H2,(H,16,18)/t8-/m0/s1
InChIKeyWDYXEXVOTWVPKW-QMMMGPOBSA-N
XLogP1.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S)-13-(trifluoromethyl)-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-2,7-dione?
The IUPAC name of (6S)-13-(trifluoromethyl)-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-2,7-dione (CID 54425790) is (6S)-13-(trifluoromethyl)-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-2,7-dione.
What is the SMILES notation for (6S)-13-(trifluoromethyl)-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-2,7-dione?
The canonical SMILES for (6S)-13-(trifluoromethyl)-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-2,7-dione is O=C1Nc2cccc(C(F)(F)F)c2C(=O)N2CC[C@@H]12.
What is the InChIKey of (6S)-13-(trifluoromethyl)-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-2,7-dione?
The InChIKey is WDYXEXVOTWVPKW-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)6-2-1-3-7-9(6)11(19)17-5-4-8(17)10(18)16-7/h1-3,8H,4-5H2,(H,16,18)/t8-/m0/s1.
What are the key properties of (6S)-13-(trifluoromethyl)-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-2,7-dione?
(6S)-13-(trifluoromethyl)-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-2,7-dione has a molecular weight of 270.21 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-13-(trifluoromethyl)-3,8-diazatricyclo[7.4.0.03,6]trideca-1(13),9,11-triene-2,7-dione is sourced from PubChem (CID 54425790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).