5-(4-methoxyphenyl)-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

C16H12N4O — CID 162656796

IUPAC5-(4-methoxyphenyl)-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESCOc1ccc(-c2cnc3c4ncccc4nn3c2)cc1
InChIInChI=1S/C16H12N4O/c1-21-13-6-4-11(5-7-13)12-9-18-16-15-14(3-2-8-17-15)19-20(16)10-12/h2-10H,1H3
InChIKeyJRZBIXAPMAWODK-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.95
Rot. Bonds2

About 5-(4-methoxyphenyl)-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

5-(4-methoxyphenyl)-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (PubChem CID 162656796) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
PubChem CID162656796
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name5-(4-methoxyphenyl)-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESCOc1ccc(-c2cnc3c4ncccc4nn3c2)cc1
InChIInChI=1S/C16H12N4O/c1-21-13-6-4-11(5-7-13)12-9-18-16-15-14(3-2-8-17-15)19-20(16)10-12/h2-10H,1H3
InChIKeyJRZBIXAPMAWODK-UHFFFAOYSA-N
XLogP2.95
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The IUPAC name of 5-(4-methoxyphenyl)-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (CID 162656796) is 5-(4-methoxyphenyl)-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.
What is the SMILES notation for 5-(4-methoxyphenyl)-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The canonical SMILES for 5-(4-methoxyphenyl)-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is COc1ccc(-c2cnc3c4ncccc4nn3c2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The InChIKey is JRZBIXAPMAWODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c1-21-13-6-4-11(5-7-13)12-9-18-16-15-14(3-2-8-17-15)19-20(16)10-12/h2-10H,1H3.
What are the key properties of 5-(4-methoxyphenyl)-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
5-(4-methoxyphenyl)-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene has a molecular weight of 276.30 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is sourced from PubChem (CID 162656796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).