2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine

C23H19N3O — CID 59572374

IUPAC2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine
SMILESCc1ccc2c(c1)N=Nc1c(oc3ccc(C)cc13)N2c1ccccc1C
InChIInChI=1S/C23H19N3O/c1-14-9-11-21-17(12-14)22-23(27-21)26(19-7-5-4-6-16(19)3)20-10-8-15(2)13-18(20)24-25-22/h4-13H,1-3H3
InChIKeySLMOUXHTXPBBMB-UHFFFAOYSA-N
MW353.43 g/mol
LogP7.56
Rot. Bonds1

About 2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine

2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine (PubChem CID 59572374) has the molecular formula C23H19N3O and a molecular weight of 353.43 g/mol. Its IUPAC name is 2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine.

Molecular Properties

Compound Name2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine
PubChem CID59572374
Molecular FormulaC23H19N3O
Molecular Weight353.43 g/mol
Exact Mass353.15
IUPAC Name2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine
SMILESCc1ccc2c(c1)N=Nc1c(oc3ccc(C)cc13)N2c1ccccc1C
InChIInChI=1S/C23H19N3O/c1-14-9-11-21-17(12-14)22-23(27-21)26(19-7-5-4-6-16(19)3)20-10-8-15(2)13-18(20)24-25-22/h4-13H,1-3H3
InChIKeySLMOUXHTXPBBMB-UHFFFAOYSA-N
XLogP7.56
TPSA41.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.43
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine?
The IUPAC name of 2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine (CID 59572374) is 2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine.
What is the SMILES notation for 2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine?
The canonical SMILES for 2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine is Cc1ccc2c(c1)N=Nc1c(oc3ccc(C)cc13)N2c1ccccc1C.
What is the InChIKey of 2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine?
The InChIKey is SLMOUXHTXPBBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O/c1-14-9-11-21-17(12-14)22-23(27-21)26(19-7-5-4-6-16(19)3)20-10-8-15(2)13-18(20)24-25-22/h4-13H,1-3H3.
What are the key properties of 2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine?
2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine has a molecular weight of 353.43 g/mol, XLogP of 7.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-6-(2-methylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine is sourced from PubChem (CID 59572374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).