(1R,2S,6R,7S)-8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C17H14F3NO3 — CID 7218250

IUPAC(1R,2S,6R,7S)-8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@H]12
InChIInChI=1S/C17H14F3NO3/c1-8-6-9-7-12(8)14-13(9)15(22)21(16(14)23)10-2-4-11(5-3-10)24-17(18,19)20/h2-6,9,12-14H,7H2,1H3/t9-,12+,13-,14+/m0/s1
InChIKeyGOVFOZKNRWQPFU-GSVCSZOMSA-N
MW337.30 g/mol
LogP3.29
Rot. Bonds2

About (1R,2S,6R,7S)-8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7S)-8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 7218250) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is (1R,2S,6R,7S)-8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID7218250
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name(1R,2S,6R,7S)-8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@H]12
InChIInChI=1S/C17H14F3NO3/c1-8-6-9-7-12(8)14-13(9)15(22)21(16(14)23)10-2-4-11(5-3-10)24-17(18,19)20/h2-6,9,12-14H,7H2,1H3/t9-,12+,13-,14+/m0/s1
InChIKeyGOVFOZKNRWQPFU-GSVCSZOMSA-N
XLogP3.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6R,7S)-4-[4-(4-bromophenoxy)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98150233
(1S,2R,6R,7S)-4-[4-(4-bromophenoxy)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 26984197
(1R,2R,6S,7S)-4-[4-(diethylamino)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18313506
(4-tert-butylphenyl)methyl 4-[(1S,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 27234798
(3aR,7aS)-2-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98353834
(2S,6S,8R,12S)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 97292252
(2S,6S,8S,12R)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 99935340
3-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 98692643
(4-bromophenyl)methyl 4-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98213448
(2-chlorophenyl)methyl 4-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98213581
(2-chlorophenyl)methyl 4-[(1R,2S,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 100808537
[3-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] furan-2-carboxylate
CID 25249733

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 7218250) is (1R,2S,6R,7S)-8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@H]12.
What is the InChIKey of (1R,2S,6R,7S)-8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is GOVFOZKNRWQPFU-GSVCSZOMSA-N. The full InChI is InChI=1S/C17H14F3NO3/c1-8-6-9-7-12(8)14-13(9)15(22)21(16(14)23)10-2-4-11(5-3-10)24-17(18,19)20/h2-6,9,12-14H,7H2,1H3/t9-,12+,13-,14+/m0/s1.
What are the key properties of (1R,2S,6R,7S)-8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7S)-8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 337.30 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 7218250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).