(1R,2S,6R,7R,8S,10S)-4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C19H19NO2 — CID 98123815

IUPAC(1R,2S,6R,7R,8S,10S)-4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1CCc1ccccc1
InChIInChI=1S/C19H19NO2/c21-18-16-12-6-7-13(15-10-14(12)15)17(16)19(22)20(18)9-8-11-4-2-1-3-5-11/h1-7,12-17H,8-10H2/t12-,13-,14-,15-,16-,17+/m1/s1
InChIKeyPXRMNXFIEHNHBC-KWRZAIAESA-N
MW293.37 g/mol
LogP2.28
Rot. Bonds3

About (1R,2S,6R,7R,8S,10S)-4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1R,2S,6R,7R,8S,10S)-4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 98123815) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (1R,2S,6R,7R,8S,10S)-4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R,8S,10S)-4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID98123815
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name(1R,2S,6R,7R,8S,10S)-4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1CCc1ccccc1
InChIInChI=1S/C19H19NO2/c21-18-16-12-6-7-13(15-10-14(12)15)17(16)19(22)20(18)9-8-11-4-2-1-3-5-11/h1-7,12-17H,8-10H2/t12-,13-,14-,15-,16-,17+/m1/s1
InChIKeyPXRMNXFIEHNHBC-KWRZAIAESA-N
XLogP2.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.28
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,2S,6R,7R,8S,10R)-4-benzyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99720507
(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541210
N-benzyl-3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98285428
3-[(1R,2S,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid
CID 99940909
3-[(1R,2R,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid
CID 99940905
phenyl 3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124720836
4-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 15181797
(1R,2S,6R,7R,8S,10S)-4-phenyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98119781
2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17359933
phenacyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
CID 2906152
(4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
CID 2939849
phenyl 2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124536613

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R,8S,10S)-4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R,8S,10S)-4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 98123815) is (1R,2S,6R,7R,8S,10S)-4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R,8S,10S)-4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R,8S,10S)-4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1CCc1ccccc1.
What is the InChIKey of (1R,2S,6R,7R,8S,10S)-4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is PXRMNXFIEHNHBC-KWRZAIAESA-N. The full InChI is InChI=1S/C19H19NO2/c21-18-16-12-6-7-13(15-10-14(12)15)17(16)19(22)20(18)9-8-11-4-2-1-3-5-11/h1-7,12-17H,8-10H2/t12-,13-,14-,15-,16-,17+/m1/s1.
What are the key properties of (1R,2S,6R,7R,8S,10S)-4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2S,6R,7R,8S,10S)-4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 293.37 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R,8S,10S)-4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 98123815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).