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

C26H21ClFNO5 — CID 169217008

IUPAC(1S,2S,6R,7R,8R,10S)-4-[4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]-2-fluorophenyl]-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)c(F)c2)cc1Cl
InChIInChI=1S/C26H21ClFNO5/c1-33-22-7-2-12(8-18(22)27)21(30)11-34-13-3-6-20(19(28)9-13)29-25(31)23-14-4-5-15(17-10-16(14)17)24(23)26(29)32/h2-9,14-17,23-24H,10-11H2,1H3/t14-,15+,16+,17-,23-,24+
InChIKeyPUDOCMAXMOECMC-IGJCDXOPSA-N
MW481.91 g/mol
LogP4.31
Rot. Bonds6

About (1S,2S,6R,7R,8R,10S)-4-[4-[2-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 169217008) has the molecular formula C26H21ClFNO5 and a molecular weight of 481.91 g/mol. Its IUPAC name is (1S,2S,6R,7R,8R,10S)-4-[4-[2-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID169217008
Molecular FormulaC26H21ClFNO5
Molecular Weight481.91 g/mol
Exact Mass481.11
IUPAC Name(1S,2S,6R,7R,8R,10S)-4-[4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]-2-fluorophenyl]-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)c(F)c2)cc1Cl
InChIInChI=1S/C26H21ClFNO5/c1-33-22-7-2-12(8-18(22)27)21(30)11-34-13-3-6-20(19(28)9-13)29-25(31)23-14-4-5-15(17-10-16(14)17)24(23)26(29)32/h2-9,14-17,23-24H,10-11H2,1H3/t14-,15+,16+,17-,23-,24+
InChIKeyPUDOCMAXMOECMC-IGJCDXOPSA-N
XLogP4.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.91
LogP ≤ 54.31
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 (1S,2S,6R,7R,8R,10S)-4-[4-[2-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 169217008) is (1S,2S,6R,7R,8R,10S)-4-[4-[2-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]-2-fluorophenyl]-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)c(F)c2)cc1Cl.
What is the InChIKey of (1S,2S,6R,7R,8R,10S)-4-[4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is PUDOCMAXMOECMC-IGJCDXOPSA-N. The full InChI is InChI=1S/C26H21ClFNO5/c1-33-22-7-2-12(8-18(22)27)21(30)11-34-13-3-6-20(19(28)9-13)29-25(31)23-14-4-5-15(17-10-16(14)17)24(23)26(29)32/h2-9,14-17,23-24H,10-11H2,1H3/t14-,15+,16+,17-,23-,24+.
What are the key properties of (1S,2S,6R,7R,8R,10S)-4-[4-[2-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 481.91 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,8R,10S)-4-[4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 169217008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).