(1S,2S,6S,7S)-10-cyclohexylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H20FNO2 — CID 98154463

IUPAC(1S,2S,6S,7S)-10-cyclohexylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc(F)cc1)[C@@H]1C=C[C@@H]2C1=C1CCCCC1
InChIInChI=1S/C21H20FNO2/c22-13-6-8-14(9-7-13)23-20(24)18-15-10-11-16(19(18)21(23)25)17(15)12-4-2-1-3-5-12/h6-11,15-16,18-19H,1-5H2/t15-,16-,18+,19+/m1/s1
InChIKeyHDQXJYPBEJVKLX-FPAYPSAMSA-N
MW337.39 g/mol
LogP4.01
Rot. Bonds1

About (1S,2S,6S,7S)-10-cyclohexylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2S,6S,7S)-10-cyclohexylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98154463) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is (1S,2S,6S,7S)-10-cyclohexylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-10-cyclohexylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98154463
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Name(1S,2S,6S,7S)-10-cyclohexylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc(F)cc1)[C@@H]1C=C[C@@H]2C1=C1CCCCC1
InChIInChI=1S/C21H20FNO2/c22-13-6-8-14(9-7-13)23-20(24)18-15-10-11-16(19(18)21(23)25)17(15)12-4-2-1-3-5-12/h6-11,15-16,18-19H,1-5H2/t15-,16-,18+,19+/m1/s1
InChIKeyHDQXJYPBEJVKLX-FPAYPSAMSA-N
XLogP4.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,6S,7R)-4-(4-chlorophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 19915826
(1R,2S,6S,7R)-10-cyclohexylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306322
(1S,2S,6S,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541211
(1R,2S,6R,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98171836
(1R,2S,6S,7R)-10-cyclohexylidene-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306323
methyl 4-[(1R,2S,6R,7R)-10-cyclohexylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 21311446
(3aR,4R,7S,7aS)-2-(4-fluorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7238002
(1R,2S,6S,7S)-10-cyclohexylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11905649
(1S,2S,6S,7S)-4-(3-chlorophenyl)-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98051740
(1S,2R,6S,7S)-10-cyclopentylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98052755
(1R,2R,6R,7R)-4-(3-chloro-4-nitrophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124780130
(1S,2S,6R,7S)-10-cyclohexylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23328178

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-10-cyclohexylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6S,7S)-10-cyclohexylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98154463) is (1S,2S,6S,7S)-10-cyclohexylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7S)-10-cyclohexylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6S,7S)-10-cyclohexylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(F)cc1)[C@@H]1C=C[C@@H]2C1=C1CCCCC1.
What is the InChIKey of (1S,2S,6S,7S)-10-cyclohexylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is HDQXJYPBEJVKLX-FPAYPSAMSA-N. The full InChI is InChI=1S/C21H20FNO2/c22-13-6-8-14(9-7-13)23-20(24)18-15-10-11-16(19(18)21(23)25)17(15)12-4-2-1-3-5-12/h6-11,15-16,18-19H,1-5H2/t15-,16-,18+,19+/m1/s1.
What are the key properties of (1S,2S,6S,7S)-10-cyclohexylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6S,7S)-10-cyclohexylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 337.39 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-10-cyclohexylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98154463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).