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

C27H19N3O — CID 59572332

IUPAC2-methyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine
SMILESCc1ccc2oc3c(c2c1)N=Nc1ccccc1N3c1ccccc1-c1ccccc1
InChIInChI=1S/C27H19N3O/c1-18-15-16-25-21(17-18)26-27(31-25)30(24-14-8-6-12-22(24)28-29-26)23-13-7-5-11-20(23)19-9-3-2-4-10-19/h2-17H,1H3
InChIKeyONVBQDCXCBMBQA-UHFFFAOYSA-N
MW401.47 g/mol
LogP8.61
Rot. Bonds2

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

2-methyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine (PubChem CID 59572332) has the molecular formula C27H19N3O and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-methyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine.

Molecular Properties

Compound Name2-methyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine
PubChem CID59572332
Molecular FormulaC27H19N3O
Molecular Weight401.47 g/mol
Exact Mass401.15
IUPAC Name2-methyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine
SMILESCc1ccc2oc3c(c2c1)N=Nc1ccccc1N3c1ccccc1-c1ccccc1
InChIInChI=1S/C27H19N3O/c1-18-15-16-25-21(17-18)26-27(31-25)30(24-14-8-6-12-22(24)28-29-26)23-13-7-5-11-20(23)19-9-3-2-4-10-19/h2-17H,1H3
InChIKeyONVBQDCXCBMBQA-UHFFFAOYSA-N
XLogP8.61
TPSA41.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 58.61
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-phenylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine?
The IUPAC name of 2-methyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine (CID 59572332) is 2-methyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine.
What is the SMILES notation for 2-methyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine?
The canonical SMILES for 2-methyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine is Cc1ccc2oc3c(c2c1)N=Nc1ccccc1N3c1ccccc1-c1ccccc1.
What is the InChIKey of 2-methyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine?
The InChIKey is ONVBQDCXCBMBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O/c1-18-15-16-25-21(17-18)26-27(31-25)30(24-14-8-6-12-22(24)28-29-26)23-13-7-5-11-20(23)19-9-3-2-4-10-19/h2-17H,1H3.
What are the key properties of 2-methyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine?
2-methyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine has a molecular weight of 401.47 g/mol, XLogP of 8.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-phenylphenyl)-[1]benzofuro[3,2-c][1,2,5]benzotriazepine is sourced from PubChem (CID 59572332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).