(1S,2R,6S,7S)-4-[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C23H20ClNO4 — CID 98143368

IUPAC(1S,2R,6S,7S)-4-[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(COc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClNO4/c24-16-8-6-13(7-9-16)19(26)12-29-18-3-1-2-17(11-18)25-22(27)20-14-4-5-15(10-14)21(20)23(25)28/h1-3,6-9,11,14-15,20-21H,4-5,10,12H2/t14-,15-,20-,21+/m0/s1
InChIKeyZHWQPHHFPZQUEV-LATRNWQMSA-N
MW409.87 g/mol
LogP4.14
Rot. Bonds5

About (1S,2R,6S,7S)-4-[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6S,7S)-4-[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98143368) has the molecular formula C23H20ClNO4 and a molecular weight of 409.87 g/mol. Its IUPAC name is (1S,2R,6S,7S)-4-[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-4-[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98143368
Molecular FormulaC23H20ClNO4
Molecular Weight409.87 g/mol
Exact Mass409.11
IUPAC Name(1S,2R,6S,7S)-4-[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(COc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClNO4/c24-16-8-6-13(7-9-16)19(26)12-29-18-3-1-2-17(11-18)25-22(27)20-14-4-5-15(10-14)21(20)23(25)28/h1-3,6-9,11,14-15,20-21H,4-5,10,12H2/t14-,15-,20-,21+/m0/s1
InChIKeyZHWQPHHFPZQUEV-LATRNWQMSA-N
XLogP4.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6R,7S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98255147
(1S,2S,6R,7R)-4-[3-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11900473
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11880444
(1S,2S,6R,7S)-4-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 18153901
(1S,2S,6S,7S)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6589740
(1S,2R,6R,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98173936
(1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98119677
(1S,2R,6R,7S,8R,10R)-4-(3-phenacyloxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124723375
(1S,2R,6R,7S,8R,10R)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124722555
(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,2S,6S,7R,8S,10S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98151169
[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 98320311

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-4-[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7S)-4-[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98143368) is (1S,2R,6S,7S)-4-[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S)-4-[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S)-4-[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C(COc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)c1ccc(Cl)cc1.
What is the InChIKey of (1S,2R,6S,7S)-4-[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is ZHWQPHHFPZQUEV-LATRNWQMSA-N. The full InChI is InChI=1S/C23H20ClNO4/c24-16-8-6-13(7-9-16)19(26)12-29-18-3-1-2-17(11-18)25-22(27)20-14-4-5-15(10-14)21(20)23(25)28/h1-3,6-9,11,14-15,20-21H,4-5,10,12H2/t14-,15-,20-,21+/m0/s1.
What are the key properties of (1S,2R,6S,7S)-4-[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7S)-4-[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 409.87 g/mol, XLogP of 4.14, 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)-4-[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98143368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).