2-methyl-10-(2,4,6-trimethylphenyl)-5H-furo[2,3-b][4,1]benzoxazepine

C21H21NO2 — CID 59572525

IUPAC2-methyl-10-(2,4,6-trimethylphenyl)-5H-furo[2,3-b][4,1]benzoxazepine
SMILESCc1cc(C)c(N2c3ccccc3COc3cc(C)oc32)c(C)c1
InChIInChI=1S/C21H21NO2/c1-13-9-14(2)20(15(3)10-13)22-18-8-6-5-7-17(18)12-23-19-11-16(4)24-21(19)22/h5-11H,12H2,1-4H3
InChIKeyRNZYZAUZMUCKRI-UHFFFAOYSA-N
MW319.40 g/mol
LogP5.88
Rot. Bonds1

About 2-methyl-10-(2,4,6-trimethylphenyl)-5H-furo[2,3-b][4,1]benzoxazepine

2-methyl-10-(2,4,6-trimethylphenyl)-5H-furo[2,3-b][4,1]benzoxazepine (PubChem CID 59572525) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-methyl-10-(2,4,6-trimethylphenyl)-5H-furo[2,3-b][4,1]benzoxazepine.

Molecular Properties

Compound Name2-methyl-10-(2,4,6-trimethylphenyl)-5H-furo[2,3-b][4,1]benzoxazepine
PubChem CID59572525
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name2-methyl-10-(2,4,6-trimethylphenyl)-5H-furo[2,3-b][4,1]benzoxazepine
SMILESCc1cc(C)c(N2c3ccccc3COc3cc(C)oc32)c(C)c1
InChIInChI=1S/C21H21NO2/c1-13-9-14(2)20(15(3)10-13)22-18-8-6-5-7-17(18)12-23-19-11-16(4)24-21(19)22/h5-11H,12H2,1-4H3
InChIKeyRNZYZAUZMUCKRI-UHFFFAOYSA-N
XLogP5.88
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-10-(2,4,6-trimethylphenyl)-5H-furo[2,3-b][4,1]benzoxazepine?
The IUPAC name of 2-methyl-10-(2,4,6-trimethylphenyl)-5H-furo[2,3-b][4,1]benzoxazepine (CID 59572525) is 2-methyl-10-(2,4,6-trimethylphenyl)-5H-furo[2,3-b][4,1]benzoxazepine.
What is the SMILES notation for 2-methyl-10-(2,4,6-trimethylphenyl)-5H-furo[2,3-b][4,1]benzoxazepine?
The canonical SMILES for 2-methyl-10-(2,4,6-trimethylphenyl)-5H-furo[2,3-b][4,1]benzoxazepine is Cc1cc(C)c(N2c3ccccc3COc3cc(C)oc32)c(C)c1.
What is the InChIKey of 2-methyl-10-(2,4,6-trimethylphenyl)-5H-furo[2,3-b][4,1]benzoxazepine?
The InChIKey is RNZYZAUZMUCKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-13-9-14(2)20(15(3)10-13)22-18-8-6-5-7-17(18)12-23-19-11-16(4)24-21(19)22/h5-11H,12H2,1-4H3.
What are the key properties of 2-methyl-10-(2,4,6-trimethylphenyl)-5H-furo[2,3-b][4,1]benzoxazepine?
2-methyl-10-(2,4,6-trimethylphenyl)-5H-furo[2,3-b][4,1]benzoxazepine has a molecular weight of 319.40 g/mol, XLogP of 5.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-10-(2,4,6-trimethylphenyl)-5H-furo[2,3-b][4,1]benzoxazepine is sourced from PubChem (CID 59572525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).