(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

C25H19NO3 — CID 124763174

IUPAC(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
SMILESO=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1c1ccc(-c2cc3ccccc3o2)cc1
InChIInChI=1S/C25H19NO3/c27-24-22-16-9-10-17(19-12-18(16)19)23(22)25(28)26(24)15-7-5-13(6-8-15)21-11-14-3-1-2-4-20(14)29-21/h1-11,16-19,22-23H,12H2/t16-,17-,18-,19-,22+,23+/m0/s1
InChIKeyZPRFWGVOJIMMSJ-HAGYDGCBSA-N
MW381.43 g/mol
LogP4.66
Rot. Bonds2

About (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

(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 (PubChem CID 124763174) has the molecular formula C25H19NO3 and a molecular weight of 381.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124763174
Molecular FormulaC25H19NO3
Molecular Weight381.43 g/mol
Exact Mass381.14
IUPAC Name(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
SMILESO=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1c1ccc(-c2cc3ccccc3o2)cc1
InChIInChI=1S/C25H19NO3/c27-24-22-16-9-10-17(19-12-18(16)19)23(22)25(28)26(24)15-7-5-13(6-8-15)21-11-14-3-1-2-4-20(14)29-21/h1-11,16-19,22-23H,12H2/t16-,17-,18-,19-,22+,23+/m0/s1
InChIKeyZPRFWGVOJIMMSJ-HAGYDGCBSA-N
XLogP4.66
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.66
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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1c1ccc(-c2cc3ccccc3o2)cc1.
What is the InChIKey of (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?
The InChIKey is ZPRFWGVOJIMMSJ-HAGYDGCBSA-N. The full InChI is InChI=1S/C25H19NO3/c27-24-22-16-9-10-17(19-12-18(16)19)23(22)25(28)26(24)15-7-5-13(6-8-15)21-11-14-3-1-2-4-20(14)29-21/h1-11,16-19,22-23H,12H2/t16-,17-,18-,19-,22+,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 381.43 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124763174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).