(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

C25H18ClF2NO4 — CID 169217022

IUPAC(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
SMILESO=C(COc1ccc(N2C(=O)C3C4C=C[C@H](C5CC45)C3C2=O)c(F)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H18ClF2NO4/c26-17-7-11(1-5-18(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?/m1/s1
InChIKeyNWINRFWDPWYEPW-RUDKQXGHSA-N
MW469.87 g/mol
LogP4.44
Rot. Bonds5

About (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

(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 (PubChem CID 169217022) has the molecular formula C25H18ClF2NO4 and a molecular weight of 469.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169217022
Molecular FormulaC25H18ClF2NO4
Molecular Weight469.87 g/mol
Exact Mass469.09
IUPAC Name(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
SMILESO=C(COc1ccc(N2C(=O)C3C4C=C[C@H](C5CC45)C3C2=O)c(F)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H18ClF2NO4/c26-17-7-11(1-5-18(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?/m1/s1
InChIKeyNWINRFWDPWYEPW-RUDKQXGHSA-N
XLogP4.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.87
LogP ≤ 54.44
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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Related Compounds

(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
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,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
(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,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-[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,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,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
(1S,2S,6R,7R,8R,10S)-4-[4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 169217189
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(COc1ccc(N2C(=O)C3C4C=C[C@H](C5CC45)C3C2=O)c(F)c1)c1ccc(F)c(Cl)c1.
What is the InChIKey of (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?
The InChIKey is NWINRFWDPWYEPW-RUDKQXGHSA-N. The full InChI is InChI=1S/C25H18ClF2NO4/c26-17-7-11(1-5-18(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?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 469.87 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169217022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).