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

C24H22N2O5 — CID 40947176

IUPAC2-(3,4-dimethoxyphenyl)-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc1OC
InChIInChI=1S/C24H22N2O5/c1-26-18-6-4-5-7-20(18)31-19-11-9-16(14-17(19)24(26)28)25-23(27)13-15-8-10-21(29-2)22(12-15)30-3/h4-12,14H,13H2,1-3H3,(H,25,27)
InChIKeyQEYYBDKPLBUQBS-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.27
Rot. Bonds5

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

2-(3,4-dimethoxyphenyl)-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide (PubChem CID 40947176) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide
PubChem CID40947176
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name2-(3,4-dimethoxyphenyl)-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc1OC
InChIInChI=1S/C24H22N2O5/c1-26-18-6-4-5-7-20(18)31-19-11-9-16(14-17(19)24(26)28)25-23(27)13-15-8-10-21(29-2)22(12-15)30-3/h4-12,14H,13H2,1-3H3,(H,25,27)
InChIKeyQEYYBDKPLBUQBS-UHFFFAOYSA-N
XLogP4.27
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 20933384
2-(3,4-dimethoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 16913183
3-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 40947113
3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 18571406
2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947568
3-cyclopentyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)propanamide
CID 20933383
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-3,4-dimethoxybenzamide
CID 40947820
[2-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)carbamoyl]phenyl] acetate
CID 40947157
2-(3,4-dimethoxyphenyl)-N-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]acetamide
CID 2896704
2-(3,4-dimethoxyphenyl)-N-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)acetamide
CID 110493193
5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889019
[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzoxazepin-8-yl]carbamic acid
CID 174190215

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide (CID 40947176) is 2-(3,4-dimethoxyphenyl)-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide is COc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide?
The InChIKey is QEYYBDKPLBUQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-26-18-6-4-5-7-20(18)31-19-11-9-16(14-17(19)24(26)28)25-23(27)13-15-8-10-21(29-2)22(12-15)30-3/h4-12,14H,13H2,1-3H3,(H,25,27).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide?
2-(3,4-dimethoxyphenyl)-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide has a molecular weight of 418.45 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide is sourced from PubChem (CID 40947176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).