11-hydroxy-12-methyl-5-phenyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one

C17H19NO3 — CID 162862438

IUPAC11-hydroxy-12-methyl-5-phenyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one
SMILESCN1C2CC3=C(C(=O)CC(c4ccccc4)O3)C1C(O)C2
InChIInChI=1S/C17H19NO3/c1-18-11-7-13(20)17(18)16-12(19)9-14(21-15(16)8-11)10-5-3-2-4-6-10/h2-6,11,13-14,17,20H,7-9H2,1H3
InChIKeyVMLHZHSLMGIVED-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.81
Rot. Bonds1

About 11-hydroxy-12-methyl-5-phenyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one

11-hydroxy-12-methyl-5-phenyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one (PubChem CID 162862438) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 11-hydroxy-12-methyl-5-phenyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one.

Molecular Properties

Compound Name11-hydroxy-12-methyl-5-phenyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one
PubChem CID162862438
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name11-hydroxy-12-methyl-5-phenyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one
SMILESCN1C2CC3=C(C(=O)CC(c4ccccc4)O3)C1C(O)C2
InChIInChI=1S/C17H19NO3/c1-18-11-7-13(20)17(18)16-12(19)9-14(21-15(16)8-11)10-5-3-2-4-6-10/h2-6,11,13-14,17,20H,7-9H2,1H3
InChIKeyVMLHZHSLMGIVED-UHFFFAOYSA-N
XLogP1.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-12-methyl-5-phenyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one?
The IUPAC name of 11-hydroxy-12-methyl-5-phenyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one (CID 162862438) is 11-hydroxy-12-methyl-5-phenyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one.
What is the SMILES notation for 11-hydroxy-12-methyl-5-phenyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one?
The canonical SMILES for 11-hydroxy-12-methyl-5-phenyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one is CN1C2CC3=C(C(=O)CC(c4ccccc4)O3)C1C(O)C2.
What is the InChIKey of 11-hydroxy-12-methyl-5-phenyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one?
The InChIKey is VMLHZHSLMGIVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-18-11-7-13(20)17(18)16-12(19)9-14(21-15(16)8-11)10-5-3-2-4-6-10/h2-6,11,13-14,17,20H,7-9H2,1H3.
What are the key properties of 11-hydroxy-12-methyl-5-phenyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one?
11-hydroxy-12-methyl-5-phenyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one has a molecular weight of 285.34 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-12-methyl-5-phenyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one is sourced from PubChem (CID 162862438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).