5-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one

C24H19NO5 — CID 59573157

IUPAC5-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one
SMILESCOc1cc(C)cc(OC)c1N1c2ccccc2C(=O)Oc2c1oc1ccccc21
InChIInChI=1S/C24H19NO5/c1-14-12-19(27-2)21(20(13-14)28-3)25-17-10-6-4-8-15(17)24(26)30-22-16-9-5-7-11-18(16)29-23(22)25/h4-13H,1-3H3
InChIKeyYWTJYQKXIOXRGZ-UHFFFAOYSA-N
MW401.42 g/mol
LogP5.76
Rot. Bonds3

About 5-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one

5-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one (PubChem CID 59573157) has the molecular formula C24H19NO5 and a molecular weight of 401.42 g/mol. Its IUPAC name is 5-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one.

Molecular Properties

Compound Name5-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one
PubChem CID59573157
Molecular FormulaC24H19NO5
Molecular Weight401.42 g/mol
Exact Mass401.13
IUPAC Name5-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one
SMILESCOc1cc(C)cc(OC)c1N1c2ccccc2C(=O)Oc2c1oc1ccccc21
InChIInChI=1S/C24H19NO5/c1-14-12-19(27-2)21(20(13-14)28-3)25-17-10-6-4-8-15(17)24(26)30-22-16-9-5-7-11-18(16)29-23(22)25/h4-13H,1-3H3
InChIKeyYWTJYQKXIOXRGZ-UHFFFAOYSA-N
XLogP5.76
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.42
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one?
The IUPAC name of 5-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one (CID 59573157) is 5-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one.
What is the SMILES notation for 5-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one?
The canonical SMILES for 5-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one is COc1cc(C)cc(OC)c1N1c2ccccc2C(=O)Oc2c1oc1ccccc21.
What is the InChIKey of 5-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one?
The InChIKey is YWTJYQKXIOXRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO5/c1-14-12-19(27-2)21(20(13-14)28-3)25-17-10-6-4-8-15(17)24(26)30-22-16-9-5-7-11-18(16)29-23(22)25/h4-13H,1-3H3.
What are the key properties of 5-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one?
5-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one has a molecular weight of 401.42 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethoxy-4-methylphenyl)-[1]benzofuro[2,3-b][4,1]benzoxazepin-12-one is sourced from PubChem (CID 59573157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).