5-[(2S)-1-methoxypropan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

C13H13F3N4O3 — CID 159412160

IUPAC5-[(2S)-1-methoxypropan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCOC[C@H](C)N1Cc2c(nc3cc(C(F)(F)F)[nH]n3c2=O)C1=O
InChIInChI=1S/C13H13F3N4O3/c1-6(5-23-2)19-4-7-10(12(19)22)17-9-3-8(13(14,15)16)18-20(9)11(7)21/h3,6,18H,4-5H2,1-2H3/t6-/m0/s1
InChIKeyHOYRHNZIZMYDIO-LURJTMIESA-N
MW330.27 g/mol
LogP1.03
Rot. Bonds3

About 5-[(2S)-1-methoxypropan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

5-[(2S)-1-methoxypropan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (PubChem CID 159412160) has the molecular formula C13H13F3N4O3 and a molecular weight of 330.27 g/mol. Its IUPAC name is 5-[(2S)-1-methoxypropan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.

Molecular Properties

Compound Name5-[(2S)-1-methoxypropan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
PubChem CID159412160
Molecular FormulaC13H13F3N4O3
Molecular Weight330.27 g/mol
Exact Mass330.09
IUPAC Name5-[(2S)-1-methoxypropan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCOC[C@H](C)N1Cc2c(nc3cc(C(F)(F)F)[nH]n3c2=O)C1=O
InChIInChI=1S/C13H13F3N4O3/c1-6(5-23-2)19-4-7-10(12(19)22)17-9-3-8(13(14,15)16)18-20(9)11(7)21/h3,6,18H,4-5H2,1-2H3/t6-/m0/s1
InChIKeyHOYRHNZIZMYDIO-LURJTMIESA-N
XLogP1.03
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-methoxypropan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The IUPAC name of 5-[(2S)-1-methoxypropan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (CID 159412160) is 5-[(2S)-1-methoxypropan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.
What is the SMILES notation for 5-[(2S)-1-methoxypropan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The canonical SMILES for 5-[(2S)-1-methoxypropan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is COC[C@H](C)N1Cc2c(nc3cc(C(F)(F)F)[nH]n3c2=O)C1=O.
What is the InChIKey of 5-[(2S)-1-methoxypropan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The InChIKey is HOYRHNZIZMYDIO-LURJTMIESA-N. The full InChI is InChI=1S/C13H13F3N4O3/c1-6(5-23-2)19-4-7-10(12(19)22)17-9-3-8(13(14,15)16)18-20(9)11(7)21/h3,6,18H,4-5H2,1-2H3/t6-/m0/s1.
What are the key properties of 5-[(2S)-1-methoxypropan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
5-[(2S)-1-methoxypropan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione has a molecular weight of 330.27 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-methoxypropan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is sourced from PubChem (CID 159412160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).