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

C26H20FNO6 — CID 169217052

IUPAC(1S,2S,6R,7R,8R,10S)-4-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C(COc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@@H]45)[C@@H]3C2=O)c(F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H20FNO6/c27-18-8-13(32-10-20(29)12-1-6-21-22(7-12)34-11-33-21)2-5-19(18)28-25(30)23-14-3-4-15(17-9-16(14)17)24(23)26(28)31/h1-8,14-17,23-24H,9-11H2/t14-,15+,16+,17-,23-,24+
InChIKeySHGTYGLJIOKNQG-IGJCDXOPSA-N
MW461.45 g/mol
LogP3.37
Rot. Bonds5

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

(1S,2S,6R,7R,8R,10S)-4-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 169217052) has the molecular formula C26H20FNO6 and a molecular weight of 461.45 g/mol. Its IUPAC name is (1S,2S,6R,7R,8R,10S)-4-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R,8R,10S)-4-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID169217052
Molecular FormulaC26H20FNO6
Molecular Weight461.45 g/mol
Exact Mass461.13
IUPAC Name(1S,2S,6R,7R,8R,10S)-4-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C(COc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@@H]45)[C@@H]3C2=O)c(F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H20FNO6/c27-18-8-13(32-10-20(29)12-1-6-21-22(7-12)34-11-33-21)2-5-19(18)28-25(30)23-14-3-4-15(17-9-16(14)17)24(23)26(28)31/h1-8,14-17,23-24H,9-11H2/t14-,15+,16+,17-,23-,24+
InChIKeySHGTYGLJIOKNQG-IGJCDXOPSA-N
XLogP3.37
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,7R,8R,10S)-4-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-2-fluorophenyl]-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,2S,6R,7R,8R,10S)-4-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7R,8R,10S)-4-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 169217052) is (1S,2S,6R,7R,8R,10S)-4-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R,8R,10S)-4-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R,8R,10S)-4-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C(COc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@@H]45)[C@@H]3C2=O)c(F)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of (1S,2S,6R,7R,8R,10S)-4-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is SHGTYGLJIOKNQG-IGJCDXOPSA-N. The full InChI is InChI=1S/C26H20FNO6/c27-18-8-13(32-10-20(29)12-1-6-21-22(7-12)34-11-33-21)2-5-19(18)28-25(30)23-14-3-4-15(17-9-16(14)17)24(23)26(28)31/h1-8,14-17,23-24H,9-11H2/t14-,15+,16+,17-,23-,24+.
What are the key properties of (1S,2S,6R,7R,8R,10S)-4-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2S,6R,7R,8R,10S)-4-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 461.45 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,8R,10S)-4-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 169217052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).