N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methoxyacetamide

C18H18N2O4 — CID 40947813

IUPACN-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc2c(c1)C(=O)N(C)c1cc(C)ccc1O2
InChIInChI=1S/C18H18N2O4/c1-11-4-6-16-14(8-11)20(2)18(22)13-9-12(5-7-15(13)24-16)19-17(21)10-23-3/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeyGUBAJPAUBZDURM-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.96
Rot. Bonds3

About N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methoxyacetamide

N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methoxyacetamide (PubChem CID 40947813) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methoxyacetamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methoxyacetamide
PubChem CID40947813
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc2c(c1)C(=O)N(C)c1cc(C)ccc1O2
InChIInChI=1S/C18H18N2O4/c1-11-4-6-16-14(8-11)20(2)18(22)13-9-12(5-7-15(13)24-16)19-17(21)10-23-3/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeyGUBAJPAUBZDURM-UHFFFAOYSA-N
XLogP2.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methoxyacetamide?
The IUPAC name of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methoxyacetamide (CID 40947813) is N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methoxyacetamide.
What is the SMILES notation for N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methoxyacetamide?
The canonical SMILES for N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methoxyacetamide is COCC(=O)Nc1ccc2c(c1)C(=O)N(C)c1cc(C)ccc1O2.
What is the InChIKey of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methoxyacetamide?
The InChIKey is GUBAJPAUBZDURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-11-4-6-16-14(8-11)20(2)18(22)13-9-12(5-7-15(13)24-16)19-17(21)10-23-3/h4-9H,10H2,1-3H3,(H,19,21).
What are the key properties of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methoxyacetamide?
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methoxyacetamide has a molecular weight of 326.35 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-methoxyacetamide is sourced from PubChem (CID 40947813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).