(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

C23H18ClNO3 — CID 7008639

IUPAC(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
SMILESO=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18ClNO3/c24-12-1-5-14(6-2-12)28-15-7-3-13(4-8-15)25-22(26)20-16-9-10-17(19-11-18(16)19)21(20)23(25)27/h1-10,16-21H,11H2/t16-,17+,18-,19-,20+,21+/m1/s1
InChIKeyCYEABNJSCNPBIF-ZPLOVTKXSA-N
MW391.85 g/mol
LogP4.69
Rot. Bonds3

About (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

(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 (PubChem CID 7008639) has the molecular formula C23H18ClNO3 and a molecular weight of 391.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7008639
Molecular FormulaC23H18ClNO3
Molecular Weight391.85 g/mol
Exact Mass391.10
IUPAC Name(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
SMILESO=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18ClNO3/c24-12-1-5-14(6-2-12)28-15-7-3-13(4-8-15)25-22(26)20-16-9-10-17(19-11-18(16)19)21(20)23(25)27/h1-10,16-21H,11H2/t16-,17+,18-,19-,20+,21+/m1/s1
InChIKeyCYEABNJSCNPBIF-ZPLOVTKXSA-N
XLogP4.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 54.69
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 (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 with MolForge

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Related Compounds

(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
(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
(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
(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,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenyl)sulfanylphenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124714478
4-[4-(4-chlorophenyl)sulfanylphenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 5024975
(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
(1R,2R,6R,7R,8S,10S)-4-(4-naphthalen-2-yloxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98126992
(1S,2R,6S,7S,8R,10S)-4-(4-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124716298
(1R,2R,6S,7R,8S,10R)-4-[4-(3-methylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99735196
(1R,2R,6R,7R,8R,10S)-4-[4-(3-methylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99735198
(1R,2S,6S,7S,8S,10S)-4-[4-(3-methylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98131869

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is CYEABNJSCNPBIF-ZPLOVTKXSA-N. The full InChI is InChI=1S/C23H18ClNO3/c24-12-1-5-14(6-2-12)28-15-7-3-13(4-8-15)25-22(26)20-16-9-10-17(19-11-18(16)19)21(20)23(25)27/h1-10,16-21H,11H2/t16-,17+,18-,19-,20+,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 391.85 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7008639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).