(1S,2S,6S,7S,8R,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione

C18H15NO3 — CID 98553702

IUPAC(1S,2S,6S,7S,8R,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione
SMILESO=C1[C@H]2C=C[C@@H]([C@H]3C[C@H]13)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C18H15NO3/c20-16-11-7-6-10(12-8-13(12)16)14-15(11)18(22)19(17(14)21)9-4-2-1-3-5-9/h1-7,10-15H,8H2/t10-,11-,12+,13-,14-,15-/m0/s1
InChIKeyIPILPBGNJMMELT-LOVFCKMRSA-N
MW293.32 g/mol
LogP1.81
Rot. Bonds1

About (1S,2S,6S,7S,8R,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione

(1S,2S,6S,7S,8R,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione (PubChem CID 98553702) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is (1S,2S,6S,7S,8R,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione.

Molecular Properties

Compound Name(1S,2S,6S,7S,8R,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione
PubChem CID98553702
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name(1S,2S,6S,7S,8R,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione
SMILESO=C1[C@H]2C=C[C@@H]([C@H]3C[C@H]13)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C18H15NO3/c20-16-11-7-6-10(12-8-13(12)16)14-15(11)18(22)19(17(14)21)9-4-2-1-3-5-9/h1-7,10-15H,8H2/t10-,11-,12+,13-,14-,15-/m0/s1
InChIKeyIPILPBGNJMMELT-LOVFCKMRSA-N
XLogP1.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.81
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'}

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Related Compounds

(1S,2S,6R,7S,8S,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione
CID 124785091
(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
(1R,2S,6R,7S,8S,10S)-4-(4-phenylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072338
6-phenyl-6-azahexacyclo[9.3.2.13,9.02,10.04,8.012,14]heptadeca-2(10),15-diene-5,7-dione
CID 13412863
(1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione
CID 98518522
(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
[4-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] benzoate
CID 124715442
(1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124718747
(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
(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
(1S,2S,6R,7R)-4-(4-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 176618324
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,8R,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione?
The IUPAC name of (1S,2S,6S,7S,8R,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione (CID 98553702) is (1S,2S,6S,7S,8R,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione.
What is the SMILES notation for (1S,2S,6S,7S,8R,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione?
The canonical SMILES for (1S,2S,6S,7S,8R,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione is O=C1[C@H]2C=C[C@@H]([C@H]3C[C@H]13)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12.
What is the InChIKey of (1S,2S,6S,7S,8R,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione?
The InChIKey is IPILPBGNJMMELT-LOVFCKMRSA-N. The full InChI is InChI=1S/C18H15NO3/c20-16-11-7-6-10(12-8-13(12)16)14-15(11)18(22)19(17(14)21)9-4-2-1-3-5-9/h1-7,10-15H,8H2/t10-,11-,12+,13-,14-,15-/m0/s1.
What are the key properties of (1S,2S,6S,7S,8R,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione?
(1S,2S,6S,7S,8R,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione has a molecular weight of 293.32 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S,8R,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione is sourced from PubChem (CID 98553702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).