(1S,7S)-3,5-dihydroxy-4-[3-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one

C17H14F3NO4 — CID 90759294

IUPAC(1S,7S)-3,5-dihydroxy-4-[3-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
SMILESO=C1C[C@@H]2CC[C@H]1c1c2c(O)n(-c2cccc(OC(F)(F)F)c2)c1O
InChIInChI=1S/C17H14F3NO4/c18-17(19,20)25-10-3-1-2-9(7-10)21-15(23)13-8-4-5-11(12(22)6-8)14(13)16(21)24/h1-3,7-8,11,23-24H,4-6H2/t8-,11+/m0/s1
InChIKeyHHFOBHLRUBFQAM-GZMMTYOYSA-N
MW353.30 g/mol
LogP3.72
Rot. Bonds2

About (1S,7S)-3,5-dihydroxy-4-[3-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one

(1S,7S)-3,5-dihydroxy-4-[3-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one (PubChem CID 90759294) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is (1S,7S)-3,5-dihydroxy-4-[3-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one.

Molecular Properties

Compound Name(1S,7S)-3,5-dihydroxy-4-[3-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
PubChem CID90759294
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Name(1S,7S)-3,5-dihydroxy-4-[3-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
SMILESO=C1C[C@@H]2CC[C@H]1c1c2c(O)n(-c2cccc(OC(F)(F)F)c2)c1O
InChIInChI=1S/C17H14F3NO4/c18-17(19,20)25-10-3-1-2-9(7-10)21-15(23)13-8-4-5-11(12(22)6-8)14(13)16(21)24/h1-3,7-8,11,23-24H,4-6H2/t8-,11+/m0/s1
InChIKeyHHFOBHLRUBFQAM-GZMMTYOYSA-N
XLogP3.72
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,7S)-3,5-dihydroxy-4-[3-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The IUPAC name of (1S,7S)-3,5-dihydroxy-4-[3-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one (CID 90759294) is (1S,7S)-3,5-dihydroxy-4-[3-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one.
What is the SMILES notation for (1S,7S)-3,5-dihydroxy-4-[3-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The canonical SMILES for (1S,7S)-3,5-dihydroxy-4-[3-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one is O=C1C[C@@H]2CC[C@H]1c1c2c(O)n(-c2cccc(OC(F)(F)F)c2)c1O.
What is the InChIKey of (1S,7S)-3,5-dihydroxy-4-[3-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The InChIKey is HHFOBHLRUBFQAM-GZMMTYOYSA-N. The full InChI is InChI=1S/C17H14F3NO4/c18-17(19,20)25-10-3-1-2-9(7-10)21-15(23)13-8-4-5-11(12(22)6-8)14(13)16(21)24/h1-3,7-8,11,23-24H,4-6H2/t8-,11+/m0/s1.
What are the key properties of (1S,7S)-3,5-dihydroxy-4-[3-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
(1S,7S)-3,5-dihydroxy-4-[3-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one has a molecular weight of 353.30 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-3,5-dihydroxy-4-[3-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one is sourced from PubChem (CID 90759294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).