(1R,7R,8S,10R)-8,12-dimethyl-4-phenyl-2,4,6-triazatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C17H17N3O2 — CID 98557311

IUPAC(1R,7R,8S,10R)-8,12-dimethyl-4-phenyl-2,4,6-triazatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCC1=C[C@@H]2[C@@H]3C[C@]3(C)[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12
InChIInChI=1S/C17H17N3O2/c1-10-8-13-12-9-17(12,2)14(10)20-16(22)18(15(21)19(13)20)11-6-4-3-5-7-11/h3-8,12-14H,9H2,1-2H3/t12-,13+,14+,17-/m0/s1
InChIKeyUOEBARVGVVQSGA-CFAJVAMVSA-N
MW295.34 g/mol
LogP1.88
Rot. Bonds1

About (1R,7R,8S,10R)-8,12-dimethyl-4-phenyl-2,4,6-triazatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1R,7R,8S,10R)-8,12-dimethyl-4-phenyl-2,4,6-triazatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 98557311) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is (1R,7R,8S,10R)-8,12-dimethyl-4-phenyl-2,4,6-triazatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,7R,8S,10R)-8,12-dimethyl-4-phenyl-2,4,6-triazatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID98557311
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name(1R,7R,8S,10R)-8,12-dimethyl-4-phenyl-2,4,6-triazatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCC1=C[C@@H]2[C@@H]3C[C@]3(C)[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12
InChIInChI=1S/C17H17N3O2/c1-10-8-13-12-9-17(12,2)14(10)20-16(22)18(15(21)19(13)20)11-6-4-3-5-7-11/h3-8,12-14H,9H2,1-2H3/t12-,13+,14+,17-/m0/s1
InChIKeyUOEBARVGVVQSGA-CFAJVAMVSA-N
XLogP1.88
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,7R,8S,10R)-8,12-dimethyl-4-phenyl-2,4,6-triazatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7R,8S,10R)-8,12-dimethyl-4-phenyl-2,4,6-triazatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1R,7R,8S,10R)-8,12-dimethyl-4-phenyl-2,4,6-triazatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 98557311) is (1R,7R,8S,10R)-8,12-dimethyl-4-phenyl-2,4,6-triazatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,7R,8S,10R)-8,12-dimethyl-4-phenyl-2,4,6-triazatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,7R,8S,10R)-8,12-dimethyl-4-phenyl-2,4,6-triazatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is CC1=C[C@@H]2[C@@H]3C[C@]3(C)[C@@H]1n1c(=O)n(-c3ccccc3)c(=O)n12.
What is the InChIKey of (1R,7R,8S,10R)-8,12-dimethyl-4-phenyl-2,4,6-triazatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is UOEBARVGVVQSGA-CFAJVAMVSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-10-8-13-12-9-17(12,2)14(10)20-16(22)18(15(21)19(13)20)11-6-4-3-5-7-11/h3-8,12-14H,9H2,1-2H3/t12-,13+,14+,17-/m0/s1.
What are the key properties of (1R,7R,8S,10R)-8,12-dimethyl-4-phenyl-2,4,6-triazatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,7R,8S,10R)-8,12-dimethyl-4-phenyl-2,4,6-triazatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 295.34 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,8S,10R)-8,12-dimethyl-4-phenyl-2,4,6-triazatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 98557311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).