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

C23H19NO2 — CID 98072338

IUPAC(1R,2S,6R,7S,8S,10S)-4-(4-phenylphenyl)-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)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H19NO2/c25-22-20-16-10-11-17(19-12-18(16)19)21(20)23(26)24(22)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11,16-21H,12H2/t16-,17+,18-,19-,20+,21-/m1/s1
InChIKeyJQGWOWURTIHLPQ-WCAYHLDQSA-N
MW341.41 g/mol
LogP3.91
Rot. Bonds2

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

(1R,2S,6R,7S,8S,10S)-4-(4-phenylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 98072338) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is (1R,2S,6R,7S,8S,10S)-4-(4-phenylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S,8S,10S)-4-(4-phenylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID98072338
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Name(1R,2S,6R,7S,8S,10S)-4-(4-phenylphenyl)-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)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H19NO2/c25-22-20-16-10-11-17(19-12-18(16)19)21(20)23(26)24(22)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11,16-21H,12H2/t16-,17+,18-,19-,20+,21-/m1/s1
InChIKeyJQGWOWURTIHLPQ-WCAYHLDQSA-N
XLogP3.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.91
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'}

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

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Related Compounds

(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
(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
(1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124718747
(1S,2S,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311367
(1R,2R,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99734903
(1S,2S,6R,7R)-4-(4-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 176618324
(1S,2R,6R,7S,8R,10R)-4-[4-(1-benzofuran-2-yl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763174
4-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzonitrile
CID 124832191
[4-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] benzoate
CID 124715442
(1S,2R,6R,7S,8R,10R)-4-(4-ethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124712446
(1S,2R,6S,7S,8R,10S)-4-(4-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124716298
(4-phenylphenyl) 3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98367068

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S,8S,10S)-4-(4-phenylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7S,8S,10S)-4-(4-phenylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 98072338) is (1R,2S,6R,7S,8S,10S)-4-(4-phenylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S,8S,10S)-4-(4-phenylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S,8S,10S)-4-(4-phenylphenyl)-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)N1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (1R,2S,6R,7S,8S,10S)-4-(4-phenylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is JQGWOWURTIHLPQ-WCAYHLDQSA-N. The full InChI is InChI=1S/C23H19NO2/c25-22-20-16-10-11-17(19-12-18(16)19)21(20)23(26)24(22)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11,16-21H,12H2/t16-,17+,18-,19-,20+,21-/m1/s1.
What are the key properties of (1R,2S,6R,7S,8S,10S)-4-(4-phenylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2S,6R,7S,8S,10S)-4-(4-phenylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 341.41 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S,8S,10S)-4-(4-phenylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 98072338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).