12-(3-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C18H12N4O — CID 58266556

IUPAC12-(3-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCOc1cccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)c1
InChIInChI=1S/C18H12N4O/c1-23-14-4-2-3-11(5-14)12-6-16-15-7-13(8-19)20-10-17(15)22-18(16)21-9-12/h2-7,9-10H,1H3,(H,21,22)
InChIKeyFFMNEXZPZFLTSI-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.66
Rot. Bonds2

About 12-(3-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-(3-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 58266556) has the molecular formula C18H12N4O and a molecular weight of 300.32 g/mol. Its IUPAC name is 12-(3-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-(3-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID58266556
Molecular FormulaC18H12N4O
Molecular Weight300.32 g/mol
Exact Mass300.10
IUPAC Name12-(3-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCOc1cccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)c1
InChIInChI=1S/C18H12N4O/c1-23-14-4-2-3-11(5-14)12-6-16-15-7-13(8-19)20-10-17(15)22-18(16)21-9-12/h2-7,9-10H,1H3,(H,21,22)
InChIKeyFFMNEXZPZFLTSI-UHFFFAOYSA-N
XLogP3.66
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-(3-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-(3-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 58266556) is 12-(3-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-(3-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-(3-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is COc1cccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)c1.
What is the InChIKey of 12-(3-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is FFMNEXZPZFLTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O/c1-23-14-4-2-3-11(5-14)12-6-16-15-7-13(8-19)20-10-17(15)22-18(16)21-9-12/h2-7,9-10H,1H3,(H,21,22).
What are the key properties of 12-(3-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-(3-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 300.32 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58266556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).