2-(4-phenylmethoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C22H19N3O — CID 69255282

IUPAC2-(4-phenylmethoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESc1ccc(COc2ccc(-c3c4c(nc5ccnn35)CCC4)cc2)cc1
InChIInChI=1S/C22H19N3O/c1-2-5-16(6-3-1)15-26-18-11-9-17(10-12-18)22-19-7-4-8-20(19)24-21-13-14-23-25(21)22/h1-3,5-6,9-14H,4,7-8,15H2
InChIKeyYEKVCBVLRVZDRD-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.46
Rot. Bonds4

About 2-(4-phenylmethoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

2-(4-phenylmethoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 69255282) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-(4-phenylmethoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name2-(4-phenylmethoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID69255282
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name2-(4-phenylmethoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESc1ccc(COc2ccc(-c3c4c(nc5ccnn35)CCC4)cc2)cc1
InChIInChI=1S/C22H19N3O/c1-2-5-16(6-3-1)15-26-18-11-9-17(10-12-18)22-19-7-4-8-20(19)24-21-13-14-23-25(21)22/h1-3,5-6,9-14H,4,7-8,15H2
InChIKeyYEKVCBVLRVZDRD-UHFFFAOYSA-N
XLogP4.46
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylmethoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 2-(4-phenylmethoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 69255282) is 2-(4-phenylmethoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 2-(4-phenylmethoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 2-(4-phenylmethoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is c1ccc(COc2ccc(-c3c4c(nc5ccnn35)CCC4)cc2)cc1.
What is the InChIKey of 2-(4-phenylmethoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is YEKVCBVLRVZDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O/c1-2-5-16(6-3-1)15-26-18-11-9-17(10-12-18)22-19-7-4-8-20(19)24-21-13-14-23-25(21)22/h1-3,5-6,9-14H,4,7-8,15H2.
What are the key properties of 2-(4-phenylmethoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
2-(4-phenylmethoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 341.41 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylmethoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 69255282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).