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

C23H17Cl2NO3 — CID 124720940

IUPAC(1S,2R,6S,7S,8R,10S)-4-[4-(2,4-dichlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H17Cl2NO3/c24-11-1-8-19(18(25)9-11)29-13-4-2-12(3-5-13)26-22(27)20-14-6-7-15(17-10-16(14)17)21(20)23(26)28/h1-9,14-17,20-21H,10H2/t14-,15-,16-,17+,20-,21+/m0/s1
InChIKeyLXADYUVYYAOLCY-XYNCURNNSA-N
MW426.30 g/mol
LogP5.34
Rot. Bonds3

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

(1S,2R,6S,7S,8R,10S)-4-[4-(2,4-dichlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 124720940) has the molecular formula C23H17Cl2NO3 and a molecular weight of 426.30 g/mol. Its IUPAC name is (1S,2R,6S,7S,8R,10S)-4-[4-(2,4-dichlorophenoxy)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-[4-(2,4-dichlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID124720940
Molecular FormulaC23H17Cl2NO3
Molecular Weight426.30 g/mol
Exact Mass425.06
IUPAC Name(1S,2R,6S,7S,8R,10S)-4-[4-(2,4-dichlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H17Cl2NO3/c24-11-1-8-19(18(25)9-11)29-13-4-2-12(3-5-13)26-22(27)20-14-6-7-15(17-10-16(14)17)21(20)23(26)28/h1-9,14-17,20-21H,10H2/t14-,15-,16-,17+,20-,21+/m0/s1
InChIKeyLXADYUVYYAOLCY-XYNCURNNSA-N
XLogP5.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.30
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,2S,6S,7S,8S,10S)-4-[4-(4-chlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 7008639
(1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763894
(2,4-dichlorophenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
CID 4588332
N-[4-(2,4-dichlorophenoxy)phenyl]-3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98278193
(1R,2S,6S,7R,8S,10S)-4-(4-phenoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98126957
(1R,2S,6S,7S,8S,10S)-4-[4-(4-methoxyphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98157447
(1S,2R,6S,7R,8S,10S)-4-[4-(2-methylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98131870
(1S,2S,6R,7R,8S,10R)-4-(2,4-dichlorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 18153874
(1S,2S,6R,7R,8S,10R)-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 19915907
(2,4-dichlorophenyl) 3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98278366
(1R,2R,6R,7R,8S,10R)-4-(3,4-dichlorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99723681
(1R,2S,6S,7S,8S,10S)-4-(4-naphthalen-2-yloxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 7007541

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S,8R,10S)-4-[4-(2,4-dichlorophenoxy)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-[4-(2,4-dichlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 124720940) is (1S,2R,6S,7S,8R,10S)-4-[4-(2,4-dichlorophenoxy)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-[4-(2,4-dichlorophenoxy)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-[4-(2,4-dichlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (1S,2R,6S,7S,8R,10S)-4-[4-(2,4-dichlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is LXADYUVYYAOLCY-XYNCURNNSA-N. The full InChI is InChI=1S/C23H17Cl2NO3/c24-11-1-8-19(18(25)9-11)29-13-4-2-12(3-5-13)26-22(27)20-14-6-7-15(17-10-16(14)17)21(20)23(26)28/h1-9,14-17,20-21H,10H2/t14-,15-,16-,17+,20-,21+/m0/s1.
What are the key properties of (1S,2R,6S,7S,8R,10S)-4-[4-(2,4-dichlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2R,6S,7S,8R,10S)-4-[4-(2,4-dichlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 426.30 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S,8R,10S)-4-[4-(2,4-dichlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 124720940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).