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

C25H20BrNO4 — CID 124723342

IUPAC(1S,2R,6S,7S,8R,10S)-4-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C(COc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C1=O)c1ccc(Br)cc1
InChIInChI=1S/C25H20BrNO4/c26-14-7-5-13(6-8-14)20(28)12-31-21-4-2-1-3-19(21)27-24(29)22-15-9-10-16(18-11-17(15)18)23(22)25(27)30/h1-10,15-18,22-23H,11-12H2/t15-,16-,17-,18+,22-,23+/m0/s1
InChIKeyVJNUYFLJBGDSDN-IKRAPHRESA-N
MW478.34 g/mol
LogP4.27
Rot. Bonds5

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

(1S,2R,6S,7S,8R,10S)-4-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 124723342) has the molecular formula C25H20BrNO4 and a molecular weight of 478.34 g/mol. Its IUPAC name is (1S,2R,6S,7S,8R,10S)-4-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S,8R,10S)-4-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID124723342
Molecular FormulaC25H20BrNO4
Molecular Weight478.34 g/mol
Exact Mass477.06
IUPAC Name(1S,2R,6S,7S,8R,10S)-4-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C(COc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C1=O)c1ccc(Br)cc1
InChIInChI=1S/C25H20BrNO4/c26-14-7-5-13(6-8-14)20(28)12-31-21-4-2-1-3-19(21)27-24(29)22-15-9-10-16(18-11-17(15)18)23(22)25(27)30/h1-10,15-18,22-23H,11-12H2/t15-,16-,17-,18+,22-,23+/m0/s1
InChIKeyVJNUYFLJBGDSDN-IKRAPHRESA-N
XLogP4.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 54.27
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

(1R,2R,6S,7R,8S,10S)-4-(2-phenacyloxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98279077
(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,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,7S)-4-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6554881
(1R,2S,6S,7R,8S,10S)-4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98143223
(1S,2R,6R,7S,8R,10R)-4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124714474
(1R,2R,6R,7R,8S,10S)-4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98255005
(3aR,5R,7aS)-2-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2292423
(3aS,5R,7aR)-2-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98254827
(1R,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98151308
(1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124723379

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S,8R,10S)-4-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7S,8R,10S)-4-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 124723342) is (1S,2R,6S,7S,8R,10S)-4-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S,8R,10S)-4-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S,8R,10S)-4-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C(COc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C1=O)c1ccc(Br)cc1.
What is the InChIKey of (1S,2R,6S,7S,8R,10S)-4-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is VJNUYFLJBGDSDN-IKRAPHRESA-N. The full InChI is InChI=1S/C25H20BrNO4/c26-14-7-5-13(6-8-14)20(28)12-31-21-4-2-1-3-19(21)27-24(29)22-15-9-10-16(18-11-17(15)18)23(22)25(27)30/h1-10,15-18,22-23H,11-12H2/t15-,16-,17-,18+,22-,23+/m0/s1.
What are the key properties of (1S,2R,6S,7S,8R,10S)-4-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2R,6S,7S,8R,10S)-4-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 478.34 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S,8R,10S)-4-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 124723342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).