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

C26H21ClFNO4 — CID 169217098

IUPAC(1S,2S,6R,7R,8R,10S)-4-[4-[2-(4-chloro-3-methylphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1cc(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)ccc1Cl
InChIInChI=1S/C26H21ClFNO4/c1-12-8-13(2-6-19(12)27)22(30)11-33-14-3-7-21(20(28)9-14)29-25(31)23-15-4-5-16(18-10-17(15)18)24(23)26(29)32/h2-9,15-18,23-24H,10-11H2,1H3/t15-,16+,17+,18-,23-,24+
InChIKeyONZWNLCGAORXMF-BIJSUVFWSA-N
MW465.91 g/mol
LogP4.61
Rot. Bonds5

About (1S,2S,6R,7R,8R,10S)-4-[4-[2-(4-chloro-3-methylphenyl)-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-(4-chloro-3-methylphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 169217098) has the molecular formula C26H21ClFNO4 and a molecular weight of 465.91 g/mol. Its IUPAC name is (1S,2S,6R,7R,8R,10S)-4-[4-[2-(4-chloro-3-methylphenyl)-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-(4-chloro-3-methylphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID169217098
Molecular FormulaC26H21ClFNO4
Molecular Weight465.91 g/mol
Exact Mass465.11
IUPAC Name(1S,2S,6R,7R,8R,10S)-4-[4-[2-(4-chloro-3-methylphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1cc(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)ccc1Cl
InChIInChI=1S/C26H21ClFNO4/c1-12-8-13(2-6-19(12)27)22(30)11-33-14-3-7-21(20(28)9-14)29-25(31)23-15-4-5-16(18-10-17(15)18)24(23)26(29)32/h2-9,15-18,23-24H,10-11H2,1H3/t15-,16+,17+,18-,23-,24+
InChIKeyONZWNLCGAORXMF-BIJSUVFWSA-N
XLogP4.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 54.61
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'}

Analyze (1S,2S,6R,7R,8R,10S)-4-[4-[2-(4-chloro-3-methylphenyl)-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-(4-chloro-3-methylphenyl)-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-(4-chloro-3-methylphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 169217098) is (1S,2S,6R,7R,8R,10S)-4-[4-[2-(4-chloro-3-methylphenyl)-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-(4-chloro-3-methylphenyl)-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-(4-chloro-3-methylphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is Cc1cc(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)ccc1Cl.
What is the InChIKey of (1S,2S,6R,7R,8R,10S)-4-[4-[2-(4-chloro-3-methylphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is ONZWNLCGAORXMF-BIJSUVFWSA-N. The full InChI is InChI=1S/C26H21ClFNO4/c1-12-8-13(2-6-19(12)27)22(30)11-33-14-3-7-21(20(28)9-14)29-25(31)23-15-4-5-16(18-10-17(15)18)24(23)26(29)32/h2-9,15-18,23-24H,10-11H2,1H3/t15-,16+,17+,18-,23-,24+.
What are the key properties of (1S,2S,6R,7R,8R,10S)-4-[4-[2-(4-chloro-3-methylphenyl)-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-(4-chloro-3-methylphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 465.91 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,8R,10S)-4-[4-[2-(4-chloro-3-methylphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 169217098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).