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

C25H18Cl2FNO4 — CID 169217102

IUPAC(1S,2S,6R,7R,8R,10S)-4-[4-[2-(3,4-dichlorophenyl)-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)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H18Cl2FNO4/c26-17-5-1-11(7-18(17)27)21(30)10-33-12-2-6-20(19(28)8-12)29-24(31)22-13-3-4-14(16-9-15(13)16)23(22)25(29)32/h1-8,13-16,22-23H,9-10H2/t13-,14+,15+,16-,22-,23+
InChIKeyJWXZHBKOLRRCPD-XMHVXGHXSA-N
MW486.33 g/mol
LogP4.95
Rot. Bonds5

About (1S,2S,6R,7R,8R,10S)-4-[4-[2-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 169217102) has the molecular formula C25H18Cl2FNO4 and a molecular weight of 486.33 g/mol. Its IUPAC name is (1S,2S,6R,7R,8R,10S)-4-[4-[2-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID169217102
Molecular FormulaC25H18Cl2FNO4
Molecular Weight486.33 g/mol
Exact Mass485.06
IUPAC Name(1S,2S,6R,7R,8R,10S)-4-[4-[2-(3,4-dichlorophenyl)-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)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H18Cl2FNO4/c26-17-5-1-11(7-18(17)27)21(30)10-33-12-2-6-20(19(28)8-12)29-24(31)22-13-3-4-14(16-9-15(13)16)23(22)25(29)32/h1-8,13-16,22-23H,9-10H2/t13-,14+,15+,16-,22-,23+
InChIKeyJWXZHBKOLRRCPD-XMHVXGHXSA-N
XLogP4.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 54.95
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-(3,4-dichlorophenyl)-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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Related Compounds

(7R)-4-[4-[2-(3-chloro-4-fluorophenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 169217022
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 170153419
(1R,2R,6S,7S,8S,10R)-4-[5-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]pyrimidin-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 169217001
(1S,2R,6R,7S,8R,10R)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124720773
(1S,2R,6R,7S,8R,10S)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124720774
(1S,2R,6R,7S,8R,10S)-4-[3-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124719427
(1R,2S,6S,7S,8S,10S)-4-[2-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98151491
(1S,2R,6R,7S,8R,10R)-4-[2-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124713043
(1R,2S,6S,7R,8S,10S)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98124150
(1R,2R,6S,7S,8S,10R)-4-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 169217178
(1S,2R,6R,7S,8R,10R)-4-(3-phenacyloxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124723375
(1S,2S,6R,7R,8S,10R)-4-(2,4-dichlorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 18153874

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,8R,10S)-4-[4-[2-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 169217102) is (1S,2S,6R,7R,8R,10S)-4-[4-[2-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1S,2S,6R,7R,8R,10S)-4-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is JWXZHBKOLRRCPD-XMHVXGHXSA-N. The full InChI is InChI=1S/C25H18Cl2FNO4/c26-17-5-1-11(7-18(17)27)21(30)10-33-12-2-6-20(19(28)8-12)29-24(31)22-13-3-4-14(16-9-15(13)16)23(22)25(29)32/h1-8,13-16,22-23H,9-10H2/t13-,14+,15+,16-,22-,23+.
What are the key properties of (1S,2S,6R,7R,8R,10S)-4-[4-[2-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 486.33 g/mol, XLogP of 4.95, 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-(3,4-dichlorophenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 169217102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).