(1S,7S)-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 91220409

IUPAC(1S,7S)-3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one
SMILESC[C@@]12CC(=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/t16-,17-/m1/s1
InChIKeyODMCGIJWUFGWMM-IAGOWNOFSA-N
MW351.32 g/mol
LogP3.80
Rot. Bonds1

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

(1S,7S)-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 91220409) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is (1S,7S)-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 Name(1S,7S)-3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one
PubChem CID91220409
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name(1S,7S)-3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one
SMILESC[C@@]12CC(=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/t16-,17-/m1/s1
InChIKeyODMCGIJWUFGWMM-IAGOWNOFSA-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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,7S)-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 (1S,7S)-3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one (CID 91220409) is (1S,7S)-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 (1S,7S)-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 (1S,7S)-3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one is C[C@@]12CC(=O)[C@@](C)(C1)c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O.
What is the InChIKey of (1S,7S)-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-IAGOWNOFSA-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/t16-,17-/m1/s1.
What are the key properties of (1S,7S)-3,5-dihydroxy-1,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one?
(1S,7S)-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 (1S,7S)-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 91220409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).