2-methyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine

C24H21N3O — CID 59572394

IUPAC2-methyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine
SMILESCc1cc(C)c(N2c3ccccc3N=Nc3c2oc2ccc(C)cc32)c(C)c1
InChIInChI=1S/C24H21N3O/c1-14-9-10-21-18(13-14)22-24(28-21)27(20-8-6-5-7-19(20)25-26-22)23-16(3)11-15(2)12-17(23)4/h5-13H,1-4H3
InChIKeyVRYCVKWCSIGJAJ-UHFFFAOYSA-N
MW367.45 g/mol
LogP7.87
Rot. Bonds1

About 2-methyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine

2-methyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine (PubChem CID 59572394) has the molecular formula C24H21N3O and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-methyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine.

Molecular Properties

Compound Name2-methyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine
PubChem CID59572394
Molecular FormulaC24H21N3O
Molecular Weight367.45 g/mol
Exact Mass367.17
IUPAC Name2-methyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine
SMILESCc1cc(C)c(N2c3ccccc3N=Nc3c2oc2ccc(C)cc32)c(C)c1
InChIInChI=1S/C24H21N3O/c1-14-9-10-21-18(13-14)22-24(28-21)27(20-8-6-5-7-19(20)25-26-22)23-16(3)11-15(2)12-17(23)4/h5-13H,1-4H3
InChIKeyVRYCVKWCSIGJAJ-UHFFFAOYSA-N
XLogP7.87
TPSA41.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine?
The IUPAC name of 2-methyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine (CID 59572394) is 2-methyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine.
What is the SMILES notation for 2-methyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine?
The canonical SMILES for 2-methyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine is Cc1cc(C)c(N2c3ccccc3N=Nc3c2oc2ccc(C)cc32)c(C)c1.
What is the InChIKey of 2-methyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine?
The InChIKey is VRYCVKWCSIGJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O/c1-14-9-10-21-18(13-14)22-24(28-21)27(20-8-6-5-7-19(20)25-26-22)23-16(3)11-15(2)12-17(23)4/h5-13H,1-4H3.
What are the key properties of 2-methyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine?
2-methyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine has a molecular weight of 367.45 g/mol, XLogP of 7.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2,4,6-trimethylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine is sourced from PubChem (CID 59572394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).