2-(2,4,6-trimethylphenyl)-9-oxa-2,4,7,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene

C18H16N4O — CID 59572809

IUPAC2-(2,4,6-trimethylphenyl)-9-oxa-2,4,7,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene
SMILESCc1cc(C)c(N2c3cccnc3Oc3nccnc32)c(C)c1
InChIInChI=1S/C18H16N4O/c1-11-9-12(2)15(13(3)10-11)22-14-5-4-6-20-17(14)23-18-16(22)19-7-8-21-18/h4-10H,1-3H3
InChIKeyISMITHLZJGGYFB-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.37
Rot. Bonds1

About 2-(2,4,6-trimethylphenyl)-9-oxa-2,4,7,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene

2-(2,4,6-trimethylphenyl)-9-oxa-2,4,7,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene (PubChem CID 59572809) 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-2,4,7,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene.

Molecular Properties

Compound Name2-(2,4,6-trimethylphenyl)-9-oxa-2,4,7,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene
PubChem CID59572809
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name2-(2,4,6-trimethylphenyl)-9-oxa-2,4,7,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene
SMILESCc1cc(C)c(N2c3cccnc3Oc3nccnc32)c(C)c1
InChIInChI=1S/C18H16N4O/c1-11-9-12(2)15(13(3)10-11)22-14-5-4-6-20-17(14)23-18-16(22)19-7-8-21-18/h4-10H,1-3H3
InChIKeyISMITHLZJGGYFB-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-2,4,7,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene with MolForge

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Related Compounds

18-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),13,15-octaene
CID 59573627
2-(2,4,6-trimethylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide
CID 59573143
2-(2,4,6-trimethylphenyl)-9λ4-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9-oxide
CID 59573479
2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene
CID 59573574
8-methyl-5-phenylpyrido[2,3-b][1,4]benzoxazine
CID 135159479
2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-2,4,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 59572237
2-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-9-oxa-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 59573057
2-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-2,4,9,10,15-pentazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 59572837
12-(2,4,6-trimethylphenyl)benzo[b]phenoxazine
CID 59573636
9-(2,4,6-trimethylphenyl)thieno[3,2-b][1,4]benzoxazine
CID 59573255
6-methyl-2-(2-methylphenyl)-2,4,9,10,15-pentazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 59572319
1,2,3-tri(propan-2-yl)pyrido[2,3-b][1,4]oxazine
CID 90075922

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trimethylphenyl)-9-oxa-2,4,7,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene?
The IUPAC name of 2-(2,4,6-trimethylphenyl)-9-oxa-2,4,7,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene (CID 59572809) is 2-(2,4,6-trimethylphenyl)-9-oxa-2,4,7,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene.
What is the SMILES notation for 2-(2,4,6-trimethylphenyl)-9-oxa-2,4,7,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene?
The canonical SMILES for 2-(2,4,6-trimethylphenyl)-9-oxa-2,4,7,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene is Cc1cc(C)c(N2c3cccnc3Oc3nccnc32)c(C)c1.
What is the InChIKey of 2-(2,4,6-trimethylphenyl)-9-oxa-2,4,7,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene?
The InChIKey is ISMITHLZJGGYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c1-11-9-12(2)15(13(3)10-11)22-14-5-4-6-20-17(14)23-18-16(22)19-7-8-21-18/h4-10H,1-3H3.
What are the key properties of 2-(2,4,6-trimethylphenyl)-9-oxa-2,4,7,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene?
2-(2,4,6-trimethylphenyl)-9-oxa-2,4,7,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-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-2,4,7,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene is sourced from PubChem (CID 59572809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).