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

C24H21NO4 — CID 59572543

IUPAC5-(2,6-dimethoxy-4-methylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine
SMILESCOc1cc(C)cc(OC)c1N1c2ccccc2COc2c1oc1ccccc21
InChIInChI=1S/C24H21NO4/c1-15-12-20(26-2)22(21(13-15)27-3)25-18-10-6-4-8-16(18)14-28-23-17-9-5-7-11-19(17)29-24(23)25/h4-13H,14H2,1-3H3
InChIKeyPLNYFKUPAMVRIN-UHFFFAOYSA-N
MW387.44 g/mol
LogP6.12
Rot. Bonds3

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

5-(2,6-dimethoxy-4-methylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine (PubChem CID 59572543) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 5-(2,6-dimethoxy-4-methylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine.

Molecular Properties

Compound Name5-(2,6-dimethoxy-4-methylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine
PubChem CID59572543
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name5-(2,6-dimethoxy-4-methylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine
SMILESCOc1cc(C)cc(OC)c1N1c2ccccc2COc2c1oc1ccccc21
InChIInChI=1S/C24H21NO4/c1-15-12-20(26-2)22(21(13-15)27-3)25-18-10-6-4-8-16(18)14-28-23-17-9-5-7-11-19(17)29-24(23)25/h4-13H,14H2,1-3H3
InChIKeyPLNYFKUPAMVRIN-UHFFFAOYSA-N
XLogP6.12
TPSA44.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxy-4-methylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine?
The IUPAC name of 5-(2,6-dimethoxy-4-methylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine (CID 59572543) is 5-(2,6-dimethoxy-4-methylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine.
What is the SMILES notation for 5-(2,6-dimethoxy-4-methylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine?
The canonical SMILES for 5-(2,6-dimethoxy-4-methylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine is COc1cc(C)cc(OC)c1N1c2ccccc2COc2c1oc1ccccc21.
What is the InChIKey of 5-(2,6-dimethoxy-4-methylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine?
The InChIKey is PLNYFKUPAMVRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c1-15-12-20(26-2)22(21(13-15)27-3)25-18-10-6-4-8-16(18)14-28-23-17-9-5-7-11-19(17)29-24(23)25/h4-13H,14H2,1-3H3.
What are the key properties of 5-(2,6-dimethoxy-4-methylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine?
5-(2,6-dimethoxy-4-methylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine has a molecular weight of 387.44 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethoxy-4-methylphenyl)-12H-[1]benzofuro[2,3-b][4,1]benzoxazepine is sourced from PubChem (CID 59572543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).