(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

C24H21NO3 — CID 98131869

IUPAC(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
SMILESCc1cccc(Oc2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)c1
InChIInChI=1S/C24H21NO3/c1-13-3-2-4-16(11-13)28-15-7-5-14(6-8-15)25-23(26)21-17-9-10-18(20-12-19(17)20)22(21)24(25)27/h2-11,17-22H,12H2,1H3/t17-,18+,19-,20-,21+,22+/m1/s1
InChIKeyHZLMGZJTPOTYLZ-HJEMKOJISA-N
MW371.44 g/mol
LogP4.34
Rot. Bonds3

About (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

(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 (PubChem CID 98131869) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98131869
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name(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
SMILESCc1cccc(Oc2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)c1
InChIInChI=1S/C24H21NO3/c1-13-3-2-4-16(11-13)28-15-7-5-14(6-8-15)25-23(26)21-17-9-10-18(20-12-19(17)20)22(21)24(25)27/h2-11,17-22H,12H2,1H3/t17-,18+,19-,20-,21+,22+/m1/s1
InChIKeyHZLMGZJTPOTYLZ-HJEMKOJISA-N
XLogP4.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.34
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 (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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,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)-4-[4-(3-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6542328
(1R,2R,6S,7S)-4-[4-(3-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11881210
(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
(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,10R)-4-[4-(2,3-dimethylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 18153929
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)c1.
What is the InChIKey of (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?
The InChIKey is HZLMGZJTPOTYLZ-HJEMKOJISA-N. The full InChI is InChI=1S/C24H21NO3/c1-13-3-2-4-16(11-13)28-15-7-5-14(6-8-15)25-23(26)21-17-9-10-18(20-12-19(17)20)22(21)24(25)27/h2-11,17-22H,12H2,1H3/t17-,18+,19-,20-,21+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 371.44 g/mol, XLogP of 4.34, 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-(3-methylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 98131869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).