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

C25H23NO3 — CID 18153929

IUPAC(1S,2R,6S,7R,8S,10R)-4-[4-(2,3-dimethylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1cccc(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@H]([C@H]6C[C@@H]56)[C@@H]4C3=O)cc2)c1C
InChIInChI=1S/C25H23NO3/c1-13-4-3-5-21(14(13)2)29-16-8-6-15(7-9-16)26-24(27)22-17-10-11-18(20-12-19(17)20)23(22)25(26)28/h3-11,17-20,22-23H,12H2,1-2H3/t17-,18+,19-,20+,22+,23-
InChIKeyACRGBEQNXUSBQC-RVELUJESSA-N
MW385.46 g/mol
LogP4.65
Rot. Bonds3

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

(1S,2R,6S,7R,8S,10R)-4-[4-(2,3-dimethylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 18153929) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S,10R)-4-[4-(2,3-dimethylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8S,10R)-4-[4-(2,3-dimethylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID18153929
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name(1S,2R,6S,7R,8S,10R)-4-[4-(2,3-dimethylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1cccc(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@H]([C@H]6C[C@@H]56)[C@@H]4C3=O)cc2)c1C
InChIInChI=1S/C25H23NO3/c1-13-4-3-5-21(14(13)2)29-16-8-6-15(7-9-16)26-24(27)22-17-10-11-18(20-12-19(17)20)23(22)25(26)28/h3-11,17-20,22-23H,12H2,1-2H3/t17-,18+,19-,20+,22+,23-
InChIKeyACRGBEQNXUSBQC-RVELUJESSA-N
XLogP4.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.65
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,7R,8S,10R)-4-[4-(2,3-dimethylphenoxy)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,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
17-[4-(2,3-dimethylphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2898130
(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,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,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
(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
(3aS,4S,7aR)-2-[4-(2,3-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98125824
4-[4-(2,3-dimethylphenoxy)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 19644858
(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,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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8S,10R)-4-[4-(2,3-dimethylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R,8S,10R)-4-[4-(2,3-dimethylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 18153929) is (1S,2R,6S,7R,8S,10R)-4-[4-(2,3-dimethylphenoxy)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,7R,8S,10R)-4-[4-(2,3-dimethylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8S,10R)-4-[4-(2,3-dimethylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is Cc1cccc(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@H]([C@H]6C[C@@H]56)[C@@H]4C3=O)cc2)c1C.
What is the InChIKey of (1S,2R,6S,7R,8S,10R)-4-[4-(2,3-dimethylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is ACRGBEQNXUSBQC-RVELUJESSA-N. The full InChI is InChI=1S/C25H23NO3/c1-13-4-3-5-21(14(13)2)29-16-8-6-15(7-9-16)26-24(27)22-17-10-11-18(20-12-19(17)20)23(22)25(26)28/h3-11,17-20,22-23H,12H2,1-2H3/t17-,18+,19-,20+,22+,23-.
What are the key properties of (1S,2R,6S,7R,8S,10R)-4-[4-(2,3-dimethylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2R,6S,7R,8S,10R)-4-[4-(2,3-dimethylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 385.46 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8S,10R)-4-[4-(2,3-dimethylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 18153929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).