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

C18H16N4O — CID 59572544

IUPAC9-(2,4,6-trimethylphenyl)-2-oxa-4,5,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCc1cc(C)c(N2c3ccncc3Oc3nnccc32)c(C)c1
InChIInChI=1S/C18H16N4O/c1-11-8-12(2)17(13(3)9-11)22-14-4-6-19-10-16(14)23-18-15(22)5-7-20-21-18/h4-10H,1-3H3
InChIKeyNEGCQUZVIVTBLM-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.37
Rot. Bonds1

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

9-(2,4,6-trimethylphenyl)-2-oxa-4,5,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (PubChem CID 59572544) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 9-(2,4,6-trimethylphenyl)-2-oxa-4,5,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.

Molecular Properties

Compound Name9-(2,4,6-trimethylphenyl)-2-oxa-4,5,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
PubChem CID59572544
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name9-(2,4,6-trimethylphenyl)-2-oxa-4,5,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCc1cc(C)c(N2c3ccncc3Oc3nnccc32)c(C)c1
InChIInChI=1S/C18H16N4O/c1-11-8-12(2)17(13(3)9-11)22-14-4-6-19-10-16(14)23-18-15(22)5-7-20-21-18/h4-10H,1-3H3
InChIKeyNEGCQUZVIVTBLM-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 9-(2,4,6-trimethylphenyl)-2-oxa-4,5,9,13-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 9-(2,4,6-trimethylphenyl)-2-oxa-4,5,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The IUPAC name of 9-(2,4,6-trimethylphenyl)-2-oxa-4,5,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (CID 59572544) is 9-(2,4,6-trimethylphenyl)-2-oxa-4,5,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.
What is the SMILES notation for 9-(2,4,6-trimethylphenyl)-2-oxa-4,5,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The canonical SMILES for 9-(2,4,6-trimethylphenyl)-2-oxa-4,5,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is Cc1cc(C)c(N2c3ccncc3Oc3nnccc32)c(C)c1.
What is the InChIKey of 9-(2,4,6-trimethylphenyl)-2-oxa-4,5,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The InChIKey is NEGCQUZVIVTBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c1-11-8-12(2)17(13(3)9-11)22-14-4-6-19-10-16(14)23-18-15(22)5-7-20-21-18/h4-10H,1-3H3.
What are the key properties of 9-(2,4,6-trimethylphenyl)-2-oxa-4,5,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
9-(2,4,6-trimethylphenyl)-2-oxa-4,5,9,13-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 9-(2,4,6-trimethylphenyl)-2-oxa-4,5,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is sourced from PubChem (CID 59572544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).