(1S,7S)-9-hydroxy-4-phenyl-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione

C15H15N3O3 — CID 98163811

IUPAC(1S,7S)-9-hydroxy-4-phenyl-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1C=C[C@@H]2CC(O)C1
InChIInChI=1S/C15H15N3O3/c19-13-8-11-6-7-12(9-13)18-15(21)16(14(20)17(11)18)10-4-2-1-3-5-10/h1-7,11-13,19H,8-9H2/t11-,12-/m1/s1
InChIKeyNMAXXBPLFWFCTA-VXGBXAGGSA-N
MW285.30 g/mol
LogP0.61
Rot. Bonds1

About (1S,7S)-9-hydroxy-4-phenyl-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione

(1S,7S)-9-hydroxy-4-phenyl-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione (PubChem CID 98163811) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is (1S,7S)-9-hydroxy-4-phenyl-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,7S)-9-hydroxy-4-phenyl-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
PubChem CID98163811
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name(1S,7S)-9-hydroxy-4-phenyl-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1C=C[C@@H]2CC(O)C1
InChIInChI=1S/C15H15N3O3/c19-13-8-11-6-7-12(9-13)18-15(21)16(14(20)17(11)18)10-4-2-1-3-5-10/h1-7,11-13,19H,8-9H2/t11-,12-/m1/s1
InChIKeyNMAXXBPLFWFCTA-VXGBXAGGSA-N
XLogP0.61
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione
CID 5383412
5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,10.03,7.09,11]dodecane-4,6-dione
CID 12753485
(1R,2R,10R,11R)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 100895798
4-(3-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100943490
(1S,8S,14S,17S)-11-phenyl-9,11,13-triazapentacyclo[6.5.4.02,7.09,13.014,17]heptadeca-2,4,6,15-tetraene-10,12-dione
CID 98556618
4,8-diphenyl-2,4,6-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 611750
(10R,10aR)-10-hydroxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione
CID 16705640
(1S,12R)-2,11-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 677311
(1S,7S)-8-methyl-4-phenyl-2,4,6,8-tetrazatricyclo[5.2.2.02,6]undecane-3,5,9-trione
CID 98536849
(1S,7S,8R,11R)-8,9,10,11-tetramethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98163682
(1S,7S,8S,11S)-9,10-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98164309
1,3-dimethyl-5-phenyl-1,3,5-triazinane-2,4,6-trione
CID 15555687

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-9-hydroxy-4-phenyl-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
The IUPAC name of (1S,7S)-9-hydroxy-4-phenyl-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione (CID 98163811) is (1S,7S)-9-hydroxy-4-phenyl-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1S,7S)-9-hydroxy-4-phenyl-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,7S)-9-hydroxy-4-phenyl-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione is O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1C=C[C@@H]2CC(O)C1.
What is the InChIKey of (1S,7S)-9-hydroxy-4-phenyl-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
The InChIKey is NMAXXBPLFWFCTA-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H15N3O3/c19-13-8-11-6-7-12(9-13)18-15(21)16(14(20)17(11)18)10-4-2-1-3-5-10/h1-7,11-13,19H,8-9H2/t11-,12-/m1/s1.
What are the key properties of (1S,7S)-9-hydroxy-4-phenyl-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
(1S,7S)-9-hydroxy-4-phenyl-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione has a molecular weight of 285.30 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-9-hydroxy-4-phenyl-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione is sourced from PubChem (CID 98163811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).