3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one

C18H16F3NO3 — CID 91366430

IUPAC3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one
SMILESCC12CC(=O)C(C)(C1)c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H16F3NO3/c1-16-7-11(23)17(2,8-16)13-12(16)14(24)22(15(13)25)10-5-3-4-9(6-10)18(19,20)21/h3-6,24-25H,7-8H2,1-2H3
InChIKeyODMCGIJWUFGWMM-UHFFFAOYSA-N
MW351.32 g/mol
LogP3.80
Rot. Bonds1

About 3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one

3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one (PubChem CID 91366430) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is 3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one.

Molecular Properties

Compound Name3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one
PubChem CID91366430
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one
SMILESCC12CC(=O)C(C)(C1)c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H16F3NO3/c1-16-7-11(23)17(2,8-16)13-12(16)14(24)22(15(13)25)10-5-3-4-9(6-10)18(19,20)21/h3-6,24-25H,7-8H2,1-2H3
InChIKeyODMCGIJWUFGWMM-UHFFFAOYSA-N
XLogP3.80
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one?
The IUPAC name of 3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one (CID 91366430) is 3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one.
What is the SMILES notation for 3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one?
The canonical SMILES for 3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one is CC12CC(=O)C(C)(C1)c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O.
What is the InChIKey of 3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one?
The InChIKey is ODMCGIJWUFGWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-16-7-11(23)17(2,8-16)13-12(16)14(24)22(15(13)25)10-5-3-4-9(6-10)18(19,20)21/h3-6,24-25H,7-8H2,1-2H3.
What are the key properties of 3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one?
3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one has a molecular weight of 351.32 g/mol, XLogP of 3.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one is sourced from PubChem (CID 91366430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).