5-(2,4,6-trimethylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine

C24H21NO2 — CID 59573379

IUPAC5-(2,4,6-trimethylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine
SMILESCc1cc(C)c(N2c3ccccc3COc3c2oc2ccccc32)c(C)c1
InChIInChI=1S/C24H21NO2/c1-15-12-16(2)22(17(3)13-15)25-20-10-6-4-8-18(20)14-26-23-19-9-5-7-11-21(19)27-24(23)25/h4-13H,14H2,1-3H3
InChIKeySHDWNLNZXSKXOL-UHFFFAOYSA-N
MW355.44 g/mol
LogP6.72
Rot. Bonds1

About 5-(2,4,6-trimethylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine

5-(2,4,6-trimethylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine (PubChem CID 59573379) has the molecular formula C24H21NO2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 5-(2,4,6-trimethylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine.

Molecular Properties

Compound Name5-(2,4,6-trimethylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine
PubChem CID59573379
Molecular FormulaC24H21NO2
Molecular Weight355.44 g/mol
Exact Mass355.16
IUPAC Name5-(2,4,6-trimethylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine
SMILESCc1cc(C)c(N2c3ccccc3COc3c2oc2ccccc32)c(C)c1
InChIInChI=1S/C24H21NO2/c1-15-12-16(2)22(17(3)13-15)25-20-10-6-4-8-18(20)14-26-23-19-9-5-7-11-21(19)27-24(23)25/h4-13H,14H2,1-3H3
InChIKeySHDWNLNZXSKXOL-UHFFFAOYSA-N
XLogP6.72
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4-dihydro-2H-chromen-8-yl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine
CID 59573340
2,7-dimethyl-10-(2,4,6-trimethylphenyl)-5H-furo[2,3-b][4,1]benzoxazepine
CID 59572870
5-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one
CID 59573157
2-(2,4-dimethylphenyl)-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3,5,7,13,15,17-heptaene
CID 59572838
2-(11H-[1]benzofuro[2,3-b]quinolin-6-yl)-5-methylphenol
CID 70829328
2-(4-methyl-2-phenylphenyl)-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3,5,7,13,15,17-heptaene
CID 59573086
10-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethyl-5H-furo[2,3-b][4,1]benzoxazepine
CID 59572326
6-(4-methyl-2-phenylphenyl)-11H-[1]benzofuro[2,3-b]quinoline
CID 59573295
6-(2-methoxy-4-methylphenyl)-11H-[1]benzofuro[2,3-b]quinoline
CID 59572702
2,7-dimethyl-10-(2,4,6-trimethylphenyl)-4,5-dihydrofuro[2,3-b][1]benzazepine
CID 59572926
2-(4-tert-butyl-2,6-dimethylphenyl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene
CID 59573591
1,3-bis(2,4,6-trimethylphenyl)-2H-benzimidazole
CID 66843107

Frequently Asked Questions

What is the IUPAC name of 5-(2,4,6-trimethylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine?
The IUPAC name of 5-(2,4,6-trimethylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine (CID 59573379) is 5-(2,4,6-trimethylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine.
What is the SMILES notation for 5-(2,4,6-trimethylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine?
The canonical SMILES for 5-(2,4,6-trimethylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine is Cc1cc(C)c(N2c3ccccc3COc3c2oc2ccccc32)c(C)c1.
What is the InChIKey of 5-(2,4,6-trimethylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine?
The InChIKey is SHDWNLNZXSKXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO2/c1-15-12-16(2)22(17(3)13-15)25-20-10-6-4-8-18(20)14-26-23-19-9-5-7-11-21(19)27-24(23)25/h4-13H,14H2,1-3H3.
What are the key properties of 5-(2,4,6-trimethylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine?
5-(2,4,6-trimethylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine has a molecular weight of 355.44 g/mol, XLogP of 6.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,6-trimethylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine is sourced from PubChem (CID 59573379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).