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

C23H19NO3 — CID 98126957

IUPAC(1R,2S,6S,7R,8S,10S)-4-(4-phenoxyphenyl)-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(Oc2ccccc2)cc1
InChIInChI=1S/C23H19NO3/c25-22-20-16-10-11-17(19-12-18(16)19)21(20)23(26)24(22)13-6-8-15(9-7-13)27-14-4-2-1-3-5-14/h1-11,16-21H,12H2/t16-,17-,18-,19-,20+,21+/m1/s1
InChIKeyWPEMSHFJDFYNQV-SOXBMFEASA-N
MW357.41 g/mol
LogP4.04
Rot. Bonds3

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

(1R,2S,6S,7R,8S,10S)-4-(4-phenoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 98126957) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (1R,2S,6S,7R,8S,10S)-4-(4-phenoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R,8S,10S)-4-(4-phenoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID98126957
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name(1R,2S,6S,7R,8S,10S)-4-(4-phenoxyphenyl)-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(Oc2ccccc2)cc1
InChIInChI=1S/C23H19NO3/c25-22-20-16-10-11-17(19-12-18(16)19)21(20)23(26)24(22)13-6-8-15(9-7-13)27-14-4-2-1-3-5-14/h1-11,16-21H,12H2/t16-,17-,18-,19-,20+,21+/m1/s1
InChIKeyWPEMSHFJDFYNQV-SOXBMFEASA-N
XLogP4.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.04
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,8S,10S)-4-(4-phenoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (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) is (1R,2S,6S,7R,8S,10S)-4-(4-phenoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R,8S,10S)-4-(4-phenoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R,8S,10S)-4-(4-phenoxyphenyl)-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(Oc2ccccc2)cc1.
What is the InChIKey of (1R,2S,6S,7R,8S,10S)-4-(4-phenoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is WPEMSHFJDFYNQV-SOXBMFEASA-N. The full InChI is InChI=1S/C23H19NO3/c25-22-20-16-10-11-17(19-12-18(16)19)21(20)23(26)24(22)13-6-8-15(9-7-13)27-14-4-2-1-3-5-14/h1-11,16-21H,12H2/t16-,17-,18-,19-,20+,21+/m1/s1.
What are the key properties of (1R,2S,6S,7R,8S,10S)-4-(4-phenoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2S,6S,7R,8S,10S)-4-(4-phenoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 357.41 g/mol, XLogP of 4.04, 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,8S,10S)-4-(4-phenoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 98126957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).