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

C17H13F4NO3 — CID 90705193

IUPAC(1S,7S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
SMILESO=C1C[C@@H]2CC[C@H]1c1c2c(O)n(-c2ccc(F)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C17H13F4NO3/c18-11-4-2-8(6-10(11)17(19,20)21)22-15(24)13-7-1-3-9(12(23)5-7)14(13)16(22)25/h2,4,6-7,9,24-25H,1,3,5H2/t7-,9+/m0/s1
InChIKeySBHNZJKMFLSYCB-IONNQARKSA-N
MW355.29 g/mol
LogP3.98
Rot. Bonds1

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

(1S,7S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one (PubChem CID 90705193) has the molecular formula C17H13F4NO3 and a molecular weight of 355.29 g/mol. Its IUPAC name is (1S,7S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one.

Molecular Properties

Compound Name(1S,7S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
PubChem CID90705193
Molecular FormulaC17H13F4NO3
Molecular Weight355.29 g/mol
Exact Mass355.08
IUPAC Name(1S,7S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
SMILESO=C1C[C@@H]2CC[C@H]1c1c2c(O)n(-c2ccc(F)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C17H13F4NO3/c18-11-4-2-8(6-10(11)17(19,20)21)22-15(24)13-7-1-3-9(12(23)5-7)14(13)16(22)25/h2,4,6-7,9,24-25H,1,3,5H2/t7-,9+/m0/s1
InChIKeySBHNZJKMFLSYCB-IONNQARKSA-N
XLogP3.98
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,7S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The IUPAC name of (1S,7S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one (CID 90705193) is (1S,7S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one.
What is the SMILES notation for (1S,7S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The canonical SMILES for (1S,7S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one is O=C1C[C@@H]2CC[C@H]1c1c2c(O)n(-c2ccc(F)c(C(F)(F)F)c2)c1O.
What is the InChIKey of (1S,7S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The InChIKey is SBHNZJKMFLSYCB-IONNQARKSA-N. The full InChI is InChI=1S/C17H13F4NO3/c18-11-4-2-8(6-10(11)17(19,20)21)22-15(24)13-7-1-3-9(12(23)5-7)14(13)16(22)25/h2,4,6-7,9,24-25H,1,3,5H2/t7-,9+/m0/s1.
What are the key properties of (1S,7S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
(1S,7S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one has a molecular weight of 355.29 g/mol, XLogP of 3.98, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one is sourced from PubChem (CID 90705193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).