1-[3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone

C18H17F3N2O3 — CID 91011916

IUPAC1-[3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone
SMILESCC(=O)N1CC2CCC1c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H17F3N2O3/c1-9(24)22-8-10-5-6-13(22)15-14(10)16(25)23(17(15)26)12-4-2-3-11(7-12)18(19,20)21/h2-4,7,10,13,25-26H,5-6,8H2,1H3
InChIKeyZMTBJSFQPMZQCZ-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.69
Rot. Bonds1

About 1-[3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone

1-[3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone (PubChem CID 91011916) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is 1-[3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone.

Molecular Properties

Compound Name1-[3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone
PubChem CID91011916
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name1-[3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone
SMILESCC(=O)N1CC2CCC1c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H17F3N2O3/c1-9(24)22-8-10-5-6-13(22)15-14(10)16(25)23(17(15)26)12-4-2-3-11(7-12)18(19,20)21/h2-4,7,10,13,25-26H,5-6,8H2,1H3
InChIKeyZMTBJSFQPMZQCZ-UHFFFAOYSA-N
XLogP3.69
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone?
The IUPAC name of 1-[3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone (CID 91011916) is 1-[3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone.
What is the SMILES notation for 1-[3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone?
The canonical SMILES for 1-[3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone is CC(=O)N1CC2CCC1c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O.
What is the InChIKey of 1-[3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone?
The InChIKey is ZMTBJSFQPMZQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-9(24)22-8-10-5-6-13(22)15-14(10)16(25)23(17(15)26)12-4-2-3-11(7-12)18(19,20)21/h2-4,7,10,13,25-26H,5-6,8H2,1H3.
What are the key properties of 1-[3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone?
1-[3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone has a molecular weight of 366.34 g/mol, XLogP of 3.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone is sourced from PubChem (CID 91011916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).