2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide

C24H22N2O5 — CID 40947568

IUPAC2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)cc1OC
InChIInChI=1S/C24H22N2O5/c1-14-4-7-20-18(10-14)26-24(28)17-13-16(6-9-19(17)31-20)25-23(27)12-15-5-8-21(29-2)22(11-15)30-3/h4-11,13H,12H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyIZIQHMIJEGOGFD-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.55
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide

2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide (PubChem CID 40947568) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
PubChem CID40947568
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)cc1OC
InChIInChI=1S/C24H22N2O5/c1-14-4-7-20-18(10-14)26-24(28)17-13-16(6-9-19(17)31-20)25-23(27)12-15-5-8-21(29-2)22(11-15)30-3/h4-11,13H,12H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyIZIQHMIJEGOGFD-UHFFFAOYSA-N
XLogP4.55
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947514
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 5297680
3,5-dimethoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947451
2-(3,4-dimethoxyphenyl)-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947176
3-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947544
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)cyclopropanecarboxamide
CID 40947512
N-(3,4-dimethoxyphenyl)-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 75768978
2-(3,4-dimethoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 16913183
N-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)acetamide
CID 9497409
N-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 7741769
N-(3,4-dimethoxyphenyl)-2-(2,4-dimethylphenyl)acetamide
CID 100756178
2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 2166757

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide (CID 40947568) is 2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide is COc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide?
The InChIKey is IZIQHMIJEGOGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-14-4-7-20-18(10-14)26-24(28)17-13-16(6-9-19(17)31-20)25-23(27)12-15-5-8-21(29-2)22(11-15)30-3/h4-11,13H,12H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide?
2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide has a molecular weight of 418.45 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide is sourced from PubChem (CID 40947568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).