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

C25H19ClFNO4 — CID 169217028

IUPAC(1R,2R,6S,7S,8S,10R)-4-[4-[2-(3-chloro-5-fluorophenyl)-2-oxoethoxy]phenyl]-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)cc1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C25H19ClFNO4/c26-13-7-12(8-14(27)9-13)21(29)11-32-16-3-1-15(2-4-16)28-24(30)22-17-5-6-18(20-10-19(17)20)23(22)25(28)31/h1-9,17-20,22-23H,10-11H2/t17-,18+,19+,20-,22-,23+
InChIKeyLHGKUUHPXMHBGA-PATJUEJUSA-N
MW451.88 g/mol
LogP4.30
Rot. Bonds5

About (1R,2R,6S,7S,8S,10R)-4-[4-[2-(3-chloro-5-fluorophenyl)-2-oxoethoxy]phenyl]-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-chloro-5-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 169217028) has the molecular formula C25H19ClFNO4 and a molecular weight of 451.88 g/mol. Its IUPAC name is (1R,2R,6S,7S,8S,10R)-4-[4-[2-(3-chloro-5-fluorophenyl)-2-oxoethoxy]phenyl]-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-chloro-5-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID169217028
Molecular FormulaC25H19ClFNO4
Molecular Weight451.88 g/mol
Exact Mass451.10
IUPAC Name(1R,2R,6S,7S,8S,10R)-4-[4-[2-(3-chloro-5-fluorophenyl)-2-oxoethoxy]phenyl]-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)cc1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C25H19ClFNO4/c26-13-7-12(8-14(27)9-13)21(29)11-32-16-3-1-15(2-4-16)28-24(30)22-17-5-6-18(20-10-19(17)20)23(22)25(28)31/h1-9,17-20,22-23H,10-11H2/t17-,18+,19+,20-,22-,23+
InChIKeyLHGKUUHPXMHBGA-PATJUEJUSA-N
XLogP4.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 54.30
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-chloro-5-fluorophenyl)-2-oxoethoxy]phenyl]-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-chloro-5-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 169217028) is (1R,2R,6S,7S,8S,10R)-4-[4-[2-(3-chloro-5-fluorophenyl)-2-oxoethoxy]phenyl]-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-chloro-5-fluorophenyl)-2-oxoethoxy]phenyl]-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-chloro-5-fluorophenyl)-2-oxoethoxy]phenyl]-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)cc1)c1cc(F)cc(Cl)c1.
What is the InChIKey of (1R,2R,6S,7S,8S,10R)-4-[4-[2-(3-chloro-5-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is LHGKUUHPXMHBGA-PATJUEJUSA-N. The full InChI is InChI=1S/C25H19ClFNO4/c26-13-7-12(8-14(27)9-13)21(29)11-32-16-3-1-15(2-4-16)28-24(30)22-17-5-6-18(20-10-19(17)20)23(22)25(28)31/h1-9,17-20,22-23H,10-11H2/t17-,18+,19+,20-,22-,23+.
What are the key properties of (1R,2R,6S,7S,8S,10R)-4-[4-[2-(3-chloro-5-fluorophenyl)-2-oxoethoxy]phenyl]-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-chloro-5-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 451.88 g/mol, XLogP of 4.30, 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-chloro-5-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 169217028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).