(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

C23H18BrNO4 — CID 6554881

IUPAC(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
SMILESO=C(COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1)c1ccc(Br)cc1
InChIInChI=1S/C23H18BrNO4/c24-16-9-7-13(8-10-16)18(26)12-29-19-4-2-1-3-17(19)25-22(27)20-14-5-6-15(11-14)21(20)23(25)28/h1-10,14-15,20-21H,11-12H2/t14-,15+,20-,21-/m0/s1
InChIKeyXKFCEXRRULRSHR-YQMDMEMYSA-N
MW452.30 g/mol
LogP4.02
Rot. Bonds5

About (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

(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 (PubChem CID 6554881) has the molecular formula C23H18BrNO4 and a molecular weight of 452.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6554881
Molecular FormulaC23H18BrNO4
Molecular Weight452.30 g/mol
Exact Mass451.04
IUPAC Name(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
SMILESO=C(COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1)c1ccc(Br)cc1
InChIInChI=1S/C23H18BrNO4/c24-16-9-7-13(8-10-16)18(26)12-29-19-4-2-1-3-17(19)25-22(27)20-14-5-6-15(11-14)21(20)23(25)28/h1-10,14-15,20-21H,11-12H2/t14-,15+,20-,21-/m0/s1
InChIKeyXKFCEXRRULRSHR-YQMDMEMYSA-N
XLogP4.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 54.02
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,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
(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
(1R,2R,6S,7R)-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23375634
(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
(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
(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
(1S,2S,6S,7R)-4-[5-chloro-2-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 41065894
(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,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,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 41039080
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1)c1ccc(Br)cc1.
What is the InChIKey of (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?
The InChIKey is XKFCEXRRULRSHR-YQMDMEMYSA-N. The full InChI is InChI=1S/C23H18BrNO4/c24-16-9-7-13(8-10-16)18(26)12-29-19-4-2-1-3-17(19)25-22(27)20-14-5-6-15(11-14)21(20)23(25)28/h1-10,14-15,20-21H,11-12H2/t14-,15+,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.30 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6554881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).