16-(2,4,6-trimethylphenyl)-8,10,12-trioxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),13-hexaene

C21H17NO3 — CID 59572341

IUPAC16-(2,4,6-trimethylphenyl)-8,10,12-trioxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),13-hexaene
SMILESCc1cc(C)c(N2c3ccoc3Oc3oc4ccccc4c32)c(C)c1
InChIInChI=1S/C21H17NO3/c1-12-10-13(2)18(14(3)11-12)22-16-8-9-23-20(16)25-21-19(22)15-6-4-5-7-17(15)24-21/h4-11H,1-3H3
InChIKeyMTANAGWHHTYVNR-UHFFFAOYSA-N
MW331.37 g/mol
LogP6.53
Rot. Bonds1

About 16-(2,4,6-trimethylphenyl)-8,10,12-trioxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),13-hexaene

16-(2,4,6-trimethylphenyl)-8,10,12-trioxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),13-hexaene (PubChem CID 59572341) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 16-(2,4,6-trimethylphenyl)-8,10,12-trioxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),13-hexaene.

Molecular Properties

Compound Name16-(2,4,6-trimethylphenyl)-8,10,12-trioxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),13-hexaene
PubChem CID59572341
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name16-(2,4,6-trimethylphenyl)-8,10,12-trioxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),13-hexaene
SMILESCc1cc(C)c(N2c3ccoc3Oc3oc4ccccc4c32)c(C)c1
InChIInChI=1S/C21H17NO3/c1-12-10-13(2)18(14(3)11-12)22-16-8-9-23-20(16)25-21-19(22)15-6-4-5-7-17(15)24-21/h4-11H,1-3H3
InChIKeyMTANAGWHHTYVNR-UHFFFAOYSA-N
XLogP6.53
TPSA38.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.37
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 16-(2,4,6-trimethylphenyl)-8,10,12-trioxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),13-hexaene with MolForge

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Related Compounds

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N-(1-benzofuran-3-yl)-1-benzofuran-3-amine
CID 53410322
8-(2,4,6-Trimethylphenyl)-2,4,12-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
CID 59572356
11-(4-Tert-butyl-2,6-dimethylphenyl)-7-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine
CID 59572360
11-(4-Tert-butyl-2,6-dimethylphenyl)-8-methyl-[1]benzofuro[2,3-b][1,4]benzoxazine
CID 59572431
4-(4-Tert-butyl-2,6-dimethylphenyl)-3-methylfuro[2,3-b][1,4]benzoxazine
CID 59572438
16-(4-Tert-butyl-2,6-dimethylphenyl)-6,13-dimethyl-8,10,12-trioxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),13-hexaene
CID 59572446
11-(2,4,6-Trimethylphenyl)-[1]benzofuro[2,3-b][1,4]benzoxazine
CID 59572451
4-(4-Tert-butyl-2,6-dimethylphenyl)-2-methylfuro[2,3-b][1,4]benzoxazine
CID 59572507
4-(2,4,6-Trimethylphenyl)furo[2,3-b][1,4]benzoxazine
CID 59572648

Frequently Asked Questions

What is the IUPAC name of 16-(2,4,6-trimethylphenyl)-8,10,12-trioxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),13-hexaene?
The IUPAC name of 16-(2,4,6-trimethylphenyl)-8,10,12-trioxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),13-hexaene (CID 59572341) is 16-(2,4,6-trimethylphenyl)-8,10,12-trioxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),13-hexaene.
What is the SMILES notation for 16-(2,4,6-trimethylphenyl)-8,10,12-trioxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),13-hexaene?
The canonical SMILES for 16-(2,4,6-trimethylphenyl)-8,10,12-trioxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),13-hexaene is Cc1cc(C)c(N2c3ccoc3Oc3oc4ccccc4c32)c(C)c1.
What is the InChIKey of 16-(2,4,6-trimethylphenyl)-8,10,12-trioxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),13-hexaene?
The InChIKey is MTANAGWHHTYVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-12-10-13(2)18(14(3)11-12)22-16-8-9-23-20(16)25-21-19(22)15-6-4-5-7-17(15)24-21/h4-11H,1-3H3.
What are the key properties of 16-(2,4,6-trimethylphenyl)-8,10,12-trioxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),13-hexaene?
16-(2,4,6-trimethylphenyl)-8,10,12-trioxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),13-hexaene has a molecular weight of 331.37 g/mol, XLogP of 6.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2,4,6-trimethylphenyl)-8,10,12-trioxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),13-hexaene is sourced from PubChem (CID 59572341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).