(1R,2R,6R,7R,8R)-4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C22H21NO3 — CID 98214059

IUPAC(1R,2R,6R,7R,8R)-4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCOc1ccccc1N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H](c1ccccc1)C3
InChIInChI=1S/C22H21NO3/c1-26-18-10-6-5-9-17(18)23-21(24)19-14-11-15(13-7-3-2-4-8-13)16(12-14)20(19)22(23)25/h2-10,14-16,19-20H,11-12H2,1H3/t14-,15-,16+,19+,20+/m0/s1
InChIKeyDFGBJOCJIRNYHE-RHVZCBDQSA-N
MW347.41 g/mol
LogP3.62
Rot. Bonds3

About (1R,2R,6R,7R,8R)-4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2R,6R,7R,8R)-4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98214059) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is (1R,2R,6R,7R,8R)-4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R,8R)-4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98214059
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name(1R,2R,6R,7R,8R)-4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCOc1ccccc1N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H](c1ccccc1)C3
InChIInChI=1S/C22H21NO3/c1-26-18-10-6-5-9-17(18)23-21(24)19-14-11-15(13-7-3-2-4-8-13)16(12-14)20(19)22(23)25/h2-10,14-16,19-20H,11-12H2,1H3/t14-,15-,16+,19+,20+/m0/s1
InChIKeyDFGBJOCJIRNYHE-RHVZCBDQSA-N
XLogP3.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3277536
(1S,2S,6S,7R,8S)-4-(2,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11894366
4-(3,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 19644813
(1R,2S,6S,7R,8R)-4-(2,5-dichlorophenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98214048
methyl 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98324170
(1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124715203
(1R,2S,6R,7S,8R)-4-(3,5-dichlorophenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68545066
4-[4-(2,3-dimethylphenoxy)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 19644858
(3aS,5R,7aR)-2-(2-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11894363
(1R,2S,6R,7S,8S)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68546791
(1S,2R,6S,7R,8S)-4-(5-methyl-1,2-oxazol-3-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11905322
2-[(1R,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
CID 51980319

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,8R)-4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6R,7R,8R)-4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98214059) is (1R,2R,6R,7R,8R)-4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R,8R)-4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R,8R)-4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is COc1ccccc1N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H](c1ccccc1)C3.
What is the InChIKey of (1R,2R,6R,7R,8R)-4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is DFGBJOCJIRNYHE-RHVZCBDQSA-N. The full InChI is InChI=1S/C22H21NO3/c1-26-18-10-6-5-9-17(18)23-21(24)19-14-11-15(13-7-3-2-4-8-13)16(12-14)20(19)22(23)25/h2-10,14-16,19-20H,11-12H2,1H3/t14-,15-,16+,19+,20+/m0/s1.
What are the key properties of (1R,2R,6R,7R,8R)-4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6R,7R,8R)-4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 347.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R,8R)-4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98214059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).