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

C27H24FNO4 — CID 169217194

IUPAC(1R,2R,6S,7S,8S,10R)-4-[4-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1ccc(C(=O)COc2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@@H]56)[C@@H]4C3=O)c(F)c2)cc1C
InChIInChI=1S/C27H24FNO4/c1-13-3-4-15(9-14(13)2)23(30)12-33-16-5-8-22(21(28)10-16)29-26(31)24-17-6-7-18(20-11-19(17)20)25(24)27(29)32/h3-10,17-20,24-25H,11-12H2,1-2H3/t17-,18+,19+,20-,24-,25+
InChIKeyYRHDCNLCXGXSTN-OEIBJXBFSA-N
MW445.49 g/mol
LogP4.26
Rot. Bonds5

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

(1R,2R,6S,7S,8S,10R)-4-[4-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 169217194) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is (1R,2R,6S,7S,8S,10R)-4-[4-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-2-fluorophenyl]-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-[4-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID169217194
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name(1R,2R,6S,7S,8S,10R)-4-[4-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1ccc(C(=O)COc2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@@H]56)[C@@H]4C3=O)c(F)c2)cc1C
InChIInChI=1S/C27H24FNO4/c1-13-3-4-15(9-14(13)2)23(30)12-33-16-5-8-22(21(28)10-16)29-26(31)24-17-6-7-18(20-11-19(17)20)25(24)27(29)32/h3-10,17-20,24-25H,11-12H2,1-2H3/t17-,18+,19+,20-,24-,25+
InChIKeyYRHDCNLCXGXSTN-OEIBJXBFSA-N
XLogP4.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S,8S,10R)-4-[4-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-2-fluorophenyl]-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-[4-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 169217194) is (1R,2R,6S,7S,8S,10R)-4-[4-[2-(3,4-dimethylphenyl)-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 (1R,2R,6S,7S,8S,10R)-4-[4-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-2-fluorophenyl]-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-[4-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is Cc1ccc(C(=O)COc2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@@H]56)[C@@H]4C3=O)c(F)c2)cc1C.
What is the InChIKey of (1R,2R,6S,7S,8S,10R)-4-[4-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is YRHDCNLCXGXSTN-OEIBJXBFSA-N. The full InChI is InChI=1S/C27H24FNO4/c1-13-3-4-15(9-14(13)2)23(30)12-33-16-5-8-22(21(28)10-16)29-26(31)24-17-6-7-18(20-11-19(17)20)25(24)27(29)32/h3-10,17-20,24-25H,11-12H2,1-2H3/t17-,18+,19+,20-,24-,25+.
What are the key properties of (1R,2R,6S,7S,8S,10R)-4-[4-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2R,6S,7S,8S,10R)-4-[4-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 445.49 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,8S,10R)-4-[4-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 169217194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).