2-methoxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile

C22H16N2O — CID 45485447

IUPAC2-methoxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
SMILESCOC1c2cc(-c3ccccc3)cnc2C=Cc2c(C#N)cccc21
InChIInChI=1S/C22H16N2O/c1-25-22-19-9-5-8-16(13-23)18(19)10-11-21-20(22)12-17(14-24-21)15-6-3-2-4-7-15/h2-12,14,22H,1H3
InChIKeyXJJGXADVURBLRN-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.84
Rot. Bonds2

About 2-methoxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile

2-methoxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile (PubChem CID 45485447) has the molecular formula C22H16N2O and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-methoxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile.

Molecular Properties

Compound Name2-methoxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
PubChem CID45485447
Molecular FormulaC22H16N2O
Molecular Weight324.38 g/mol
Exact Mass324.13
IUPAC Name2-methoxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
SMILESCOC1c2cc(-c3ccccc3)cnc2C=Cc2c(C#N)cccc21
InChIInChI=1S/C22H16N2O/c1-25-22-19-9-5-8-16(13-23)18(19)10-11-21-20(22)12-17(14-24-21)15-6-3-2-4-7-15/h2-12,14,22H,1H3
InChIKeyXJJGXADVURBLRN-UHFFFAOYSA-N
XLogP4.84
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
The IUPAC name of 2-methoxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile (CID 45485447) is 2-methoxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile.
What is the SMILES notation for 2-methoxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
The canonical SMILES for 2-methoxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile is COC1c2cc(-c3ccccc3)cnc2C=Cc2c(C#N)cccc21.
What is the InChIKey of 2-methoxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
The InChIKey is XJJGXADVURBLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O/c1-25-22-19-9-5-8-16(13-23)18(19)10-11-21-20(22)12-17(14-24-21)15-6-3-2-4-7-15/h2-12,14,22H,1H3.
What are the key properties of 2-methoxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
2-methoxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile has a molecular weight of 324.38 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile is sourced from PubChem (CID 45485447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).