2-(2,4,6-trimethylphenyl)-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene

C18H16N4O — CID 59572679

IUPAC2-(2,4,6-trimethylphenyl)-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCc1cc(C)c(N2c3cccnc3Oc3ccnnc32)c(C)c1
InChIInChI=1S/C18H16N4O/c1-11-9-12(2)16(13(3)10-11)22-14-5-4-7-19-18(14)23-15-6-8-20-21-17(15)22/h4-10H,1-3H3
InChIKeyKSXVYJCLYAVVNN-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.37
Rot. Bonds1

About 2-(2,4,6-trimethylphenyl)-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene

2-(2,4,6-trimethylphenyl)-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (PubChem CID 59572679) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-(2,4,6-trimethylphenyl)-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.

Molecular Properties

Compound Name2-(2,4,6-trimethylphenyl)-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
PubChem CID59572679
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name2-(2,4,6-trimethylphenyl)-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCc1cc(C)c(N2c3cccnc3Oc3ccnnc32)c(C)c1
InChIInChI=1S/C18H16N4O/c1-11-9-12(2)16(13(3)10-11)22-14-5-4-7-19-18(14)23-15-6-8-20-21-17(15)22/h4-10H,1-3H3
InChIKeyKSXVYJCLYAVVNN-UHFFFAOYSA-N
XLogP4.37
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2,4,6-trimethylphenyl)-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trimethylphenyl)-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The IUPAC name of 2-(2,4,6-trimethylphenyl)-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (CID 59572679) is 2-(2,4,6-trimethylphenyl)-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.
What is the SMILES notation for 2-(2,4,6-trimethylphenyl)-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The canonical SMILES for 2-(2,4,6-trimethylphenyl)-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is Cc1cc(C)c(N2c3cccnc3Oc3ccnnc32)c(C)c1.
What is the InChIKey of 2-(2,4,6-trimethylphenyl)-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The InChIKey is KSXVYJCLYAVVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c1-11-9-12(2)16(13(3)10-11)22-14-5-4-7-19-18(14)23-15-6-8-20-21-17(15)22/h4-10H,1-3H3.
What are the key properties of 2-(2,4,6-trimethylphenyl)-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
2-(2,4,6-trimethylphenyl)-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene has a molecular weight of 304.35 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trimethylphenyl)-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is sourced from PubChem (CID 59572679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).