(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

C23H17Cl2NO4 — CID 41065894

IUPAC(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
SMILESO=C(COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1)c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2NO4/c24-15-5-3-12(4-6-15)18(27)11-30-19-8-7-16(25)10-17(19)26-22(28)20-13-1-2-14(9-13)21(20)23(26)29/h1-8,10,13-14,20-21H,9,11H2/t13-,14+,20-,21-/m0/s1
InChIKeyCLLXHDYYNOMGRD-ZVLVQXPOSA-N
MW442.30 g/mol
LogP4.57
Rot. Bonds5

About (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

(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 (PubChem CID 41065894) has the molecular formula C23H17Cl2NO4 and a molecular weight of 442.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41065894
Molecular FormulaC23H17Cl2NO4
Molecular Weight442.30 g/mol
Exact Mass441.05
IUPAC Name(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
SMILESO=C(COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1)c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2NO4/c24-15-5-3-12(4-6-15)18(27)11-30-19-8-7-16(25)10-17(19)26-22(28)20-13-1-2-14(9-13)21(20)23(26)29/h1-8,10,13-14,20-21H,9,11H2/t13-,14+,20-,21-/m0/s1
InChIKeyCLLXHDYYNOMGRD-ZVLVQXPOSA-N
XLogP4.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 54.57
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,7S)-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309455
(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,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,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
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 6552511
(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
(1R,2S,6S,7R)-4-[5-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98105932
(1R,2S,6S,7R)-4-[5-chloro-2-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98105931
(3aS,7aR)-2-[5-chloro-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 27904067
(1R,2S,6R,7R)-4-[5-chloro-2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98105933
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 1216526

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1)c1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is CLLXHDYYNOMGRD-ZVLVQXPOSA-N. The full InChI is InChI=1S/C23H17Cl2NO4/c24-15-5-3-12(4-6-15)18(27)11-30-19-8-7-16(25)10-17(19)26-22(28)20-13-1-2-14(9-13)21(20)23(26)29/h1-8,10,13-14,20-21H,9,11H2/t13-,14+,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 442.30 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41065894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).