3-(3,5-dimethoxyphenoxy)-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one

C26H25NO4 — CID 69413495

IUPAC3-(3,5-dimethoxyphenoxy)-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one
SMILESCOc1cc(OC)cc(OC2C(=O)N3CCCc4ccccc4C23c2ccccc2)c1
InChIInChI=1S/C26H25NO4/c1-29-20-15-21(30-2)17-22(16-20)31-24-25(28)27-14-8-10-18-9-6-7-13-23(18)26(24,27)19-11-4-3-5-12-19/h3-7,9,11-13,15-17,24H,8,10,14H2,1-2H3
InChIKeyWJDODKHHYGUNHN-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.18
Rot. Bonds5

About 3-(3,5-dimethoxyphenoxy)-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one

3-(3,5-dimethoxyphenoxy)-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one (PubChem CID 69413495) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenoxy)-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenoxy)-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one
PubChem CID69413495
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name3-(3,5-dimethoxyphenoxy)-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one
SMILESCOc1cc(OC)cc(OC2C(=O)N3CCCc4ccccc4C23c2ccccc2)c1
InChIInChI=1S/C26H25NO4/c1-29-20-15-21(30-2)17-22(16-20)31-24-25(28)27-14-8-10-18-9-6-7-13-23(18)26(24,27)19-11-4-3-5-12-19/h3-7,9,11-13,15-17,24H,8,10,14H2,1-2H3
InChIKeyWJDODKHHYGUNHN-UHFFFAOYSA-N
XLogP4.18
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenoxy)-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one?
The IUPAC name of 3-(3,5-dimethoxyphenoxy)-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one (CID 69413495) is 3-(3,5-dimethoxyphenoxy)-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one.
What is the SMILES notation for 3-(3,5-dimethoxyphenoxy)-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one?
The canonical SMILES for 3-(3,5-dimethoxyphenoxy)-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one is COc1cc(OC)cc(OC2C(=O)N3CCCc4ccccc4C23c2ccccc2)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenoxy)-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one?
The InChIKey is WJDODKHHYGUNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-29-20-15-21(30-2)17-22(16-20)31-24-25(28)27-14-8-10-18-9-6-7-13-23(18)26(24,27)19-11-4-3-5-12-19/h3-7,9,11-13,15-17,24H,8,10,14H2,1-2H3.
What are the key properties of 3-(3,5-dimethoxyphenoxy)-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one?
3-(3,5-dimethoxyphenoxy)-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one has a molecular weight of 415.49 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenoxy)-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one is sourced from PubChem (CID 69413495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).