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

C21H17NO3 — CID 98119270

IUPAC(1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Oc3ccccc3)cc1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C21H17NO3/c23-20-18-13-6-7-14(12-13)19(18)21(24)22(20)15-8-10-17(11-9-15)25-16-4-2-1-3-5-16/h1-11,13-14,18-19H,12H2/t13-,14-,18-,19-/m0/s1
InChIKeyWRMKUJGQZUHHSR-LSOMNZGLSA-N
MW331.37 g/mol
LogP3.79
Rot. Bonds3

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

(1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98119270) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98119270
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name(1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Oc3ccccc3)cc1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C21H17NO3/c23-20-18-13-6-7-14(12-13)19(18)21(24)22(20)15-8-10-17(11-9-15)25-16-4-2-1-3-5-16/h1-11,13-14,18-19H,12H2/t13-,14-,18-,19-/m0/s1
InChIKeyWRMKUJGQZUHHSR-LSOMNZGLSA-N
XLogP3.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.79
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,2S,6R,7R)-4-[4-[4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98117340
4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2883045
(1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124717259
(1R,2S,6R,7R)-4-[4-[4-[4-[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99651444
(1R,2S,6S,7S)-4-[4-(3-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6542328
4-[3-[3-[(6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 129106811
(1R,2S,6R,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7298113
(1R,2R,6R,7R)-4-[4-[4-[2-[4-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124713875
(1R,2S,6S,7R,8S,10S)-4-(4-phenoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98126957
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
(1R,2S,6S,7S)-4-[4-(3,4-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6554471
(1R,2S,6R,7S)-4-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7098765

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98119270) is (1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Oc3ccccc3)cc1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is WRMKUJGQZUHHSR-LSOMNZGLSA-N. The full InChI is InChI=1S/C21H17NO3/c23-20-18-13-6-7-14(12-13)19(18)21(24)22(20)15-8-10-17(11-9-15)25-16-4-2-1-3-5-16/h1-11,13-14,18-19H,12H2/t13-,14-,18-,19-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 331.37 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98119270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).