6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine

C22H17N3O2 — CID 59572788

IUPAC6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine
SMILESCOc1cc(C)ccc1N1c2ccccc2N=Nc2c1oc1ccccc21
InChIInChI=1S/C22H17N3O2/c1-14-11-12-18(20(13-14)26-2)25-17-9-5-4-8-16(17)23-24-21-15-7-3-6-10-19(15)27-22(21)25/h3-13H,1-2H3
InChIKeyJBUTXXVNMLTJIZ-UHFFFAOYSA-N
MW355.40 g/mol
LogP6.95
Rot. Bonds2

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

6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine (PubChem CID 59572788) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine.

Molecular Properties

Compound Name6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine
PubChem CID59572788
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine
SMILESCOc1cc(C)ccc1N1c2ccccc2N=Nc2c1oc1ccccc21
InChIInChI=1S/C22H17N3O2/c1-14-11-12-18(20(13-14)26-2)25-17-9-5-4-8-16(17)23-24-21-15-7-3-6-10-19(15)27-22(21)25/h3-13H,1-2H3
InChIKeyJBUTXXVNMLTJIZ-UHFFFAOYSA-N
XLogP6.95
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.40
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine?
The IUPAC name of 6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine (CID 59572788) is 6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine.
What is the SMILES notation for 6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine?
The canonical SMILES for 6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine is COc1cc(C)ccc1N1c2ccccc2N=Nc2c1oc1ccccc21.
What is the InChIKey of 6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine?
The InChIKey is JBUTXXVNMLTJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2/c1-14-11-12-18(20(13-14)26-2)25-17-9-5-4-8-16(17)23-24-21-15-7-3-6-10-19(15)27-22(21)25/h3-13H,1-2H3.
What are the key properties of 6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine?
6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine has a molecular weight of 355.40 g/mol, XLogP of 6.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine is sourced from PubChem (CID 59572788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).