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

C17H15NO3 — CID 98143174

IUPAC(1R,2S,6S,7R,8S,10S)-4-(3-hydroxyphenyl)-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)N1c1cccc(O)c1
InChIInChI=1S/C17H15NO3/c19-9-3-1-2-8(6-9)18-16(20)14-10-4-5-11(13-7-12(10)13)15(14)17(18)21/h1-6,10-15,19H,7H2/t10-,11-,12-,13-,14+,15+/m1/s1
InChIKeyHBNYZMLHGBYMEJ-MBIARJLFSA-N
MW281.31 g/mol
LogP1.95
Rot. Bonds1

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

(1R,2S,6S,7R,8S,10S)-4-(3-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 98143174) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (1R,2S,6S,7R,8S,10S)-4-(3-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R,8S,10S)-4-(3-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID98143174
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(1R,2S,6S,7R,8S,10S)-4-(3-hydroxyphenyl)-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)N1c1cccc(O)c1
InChIInChI=1S/C17H15NO3/c19-9-3-1-2-8(6-9)18-16(20)14-10-4-5-11(13-7-12(10)13)15(14)17(18)21/h1-6,10-15,19H,7H2/t10-,11-,12-,13-,14+,15+/m1/s1
InChIKeyHBNYZMLHGBYMEJ-MBIARJLFSA-N
XLogP1.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
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,7R,8S,10S)-4-(3-hydroxyphenyl)-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,7R,8S,10S)-4-(3-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98119759
(1S,2S,6R,7R,8R,10S)-4-(3-acetylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2257991
(1R,2S,6S,7R,8S,10S)-4-(3-acetylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98069349
(1S,2S,6R,7R)-4-(4-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 176618324
(1R,2S,6R,7R,8S,10S)-4-phenyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98119781
[3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] acetate
CID 98072295
[3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] benzoate
CID 98279349
(1R,2S,6R,7R,8S,10S)-4-[3-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98278112
(1S,2R,6S,7S,8R,10R)-4-[3-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124720185
(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
(1S,2S,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311367
(1R,2R,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99734903

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,8S,10S)-4-(3-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R,8S,10S)-4-(3-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 98143174) is (1R,2S,6S,7R,8S,10S)-4-(3-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R,8S,10S)-4-(3-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R,8S,10S)-4-(3-hydroxyphenyl)-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)N1c1cccc(O)c1.
What is the InChIKey of (1R,2S,6S,7R,8S,10S)-4-(3-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is HBNYZMLHGBYMEJ-MBIARJLFSA-N. The full InChI is InChI=1S/C17H15NO3/c19-9-3-1-2-8(6-9)18-16(20)14-10-4-5-11(13-7-12(10)13)15(14)17(18)21/h1-6,10-15,19H,7H2/t10-,11-,12-,13-,14+,15+/m1/s1.
What are the key properties of (1R,2S,6S,7R,8S,10S)-4-(3-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2S,6S,7R,8S,10S)-4-(3-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 281.31 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,8S,10S)-4-(3-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 98143174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).