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

C26H22FNO5 — CID 169217059

IUPAC(1R,2R,6S,7S,8S,10R)-4-[3-fluoro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCOc1ccc(C(=O)COc2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@@H]56)[C@@H]4C3=O)cc2F)cc1
InChIInChI=1S/C26H22FNO5/c1-32-15-5-2-13(3-6-15)21(29)12-33-22-9-4-14(10-20(22)27)28-25(30)23-16-7-8-17(19-11-18(16)19)24(23)26(28)31/h2-10,16-19,23-24H,11-12H2,1H3/t16-,17+,18+,19-,23-,24+
InChIKeyDEYROYDICLRGAI-VFWVSPPJSA-N
MW447.46 g/mol
LogP3.65
Rot. Bonds6

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

(1R,2R,6S,7S,8S,10R)-4-[3-fluoro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 169217059) has the molecular formula C26H22FNO5 and a molecular weight of 447.46 g/mol. Its IUPAC name is (1R,2R,6S,7S,8S,10R)-4-[3-fluoro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S,8S,10R)-4-[3-fluoro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID169217059
Molecular FormulaC26H22FNO5
Molecular Weight447.46 g/mol
Exact Mass447.15
IUPAC Name(1R,2R,6S,7S,8S,10R)-4-[3-fluoro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCOc1ccc(C(=O)COc2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@@H]56)[C@@H]4C3=O)cc2F)cc1
InChIInChI=1S/C26H22FNO5/c1-32-15-5-2-13(3-6-15)21(29)12-33-22-9-4-14(10-20(22)27)28-25(30)23-16-7-8-17(19-11-18(16)19)24(23)26(28)31/h2-10,16-19,23-24H,11-12H2,1H3/t16-,17+,18+,19-,23-,24+
InChIKeyDEYROYDICLRGAI-VFWVSPPJSA-N
XLogP3.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7S,8S,10R)-4-[3-fluoro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]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 (1R,2R,6S,7S,8S,10R)-4-[3-fluoro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7S,8S,10R)-4-[3-fluoro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 169217059) is (1R,2R,6S,7S,8S,10R)-4-[3-fluoro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S,8S,10R)-4-[3-fluoro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S,8S,10R)-4-[3-fluoro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is COc1ccc(C(=O)COc2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@@H]56)[C@@H]4C3=O)cc2F)cc1.
What is the InChIKey of (1R,2R,6S,7S,8S,10R)-4-[3-fluoro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is DEYROYDICLRGAI-VFWVSPPJSA-N. The full InChI is InChI=1S/C26H22FNO5/c1-32-15-5-2-13(3-6-15)21(29)12-33-22-9-4-14(10-20(22)27)28-25(30)23-16-7-8-17(19-11-18(16)19)24(23)26(28)31/h2-10,16-19,23-24H,11-12H2,1H3/t16-,17+,18+,19-,23-,24+.
What are the key properties of (1R,2R,6S,7S,8S,10R)-4-[3-fluoro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2R,6S,7S,8S,10R)-4-[3-fluoro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 447.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,8S,10R)-4-[3-fluoro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 169217059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).