N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide

C13H16N2O3 — CID 18571551

IUPACN-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide
SMILESCCC(=O)Nc1ccc2c(c1)C(=O)N(C)CCO2
InChIInChI=1S/C13H16N2O3/c1-3-12(16)14-9-4-5-11-10(8-9)13(17)15(2)6-7-18-11/h4-5,8H,3,6-7H2,1-2H3,(H,14,16)
InChIKeyMCAGYJCLNQNZJR-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.50
Rot. Bonds2

About N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide

N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide (PubChem CID 18571551) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide.

Molecular Properties

Compound NameN-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide
PubChem CID18571551
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC NameN-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide
SMILESCCC(=O)Nc1ccc2c(c1)C(=O)N(C)CCO2
InChIInChI=1S/C13H16N2O3/c1-3-12(16)14-9-4-5-11-10(8-9)13(17)15(2)6-7-18-11/h4-5,8H,3,6-7H2,1-2H3,(H,14,16)
InChIKeyMCAGYJCLNQNZJR-UHFFFAOYSA-N
XLogP1.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-phenoxyacetamide
CID 16826896
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-(3-methylphenyl)acetamide
CID 40957969
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-thiophen-2-ylacetamide
CID 16826898
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)acetamide
CID 71806551
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)cyclopentanecarboxamide
CID 16812651
1-cyclopropyl-3-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)urea
CID 45497278
2-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide
CID 40957925
(2S)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)oxolane-2-carboxamide
CID 40957932
5-bromo-2-chloro-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide
CID 44963927
N-[4-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]propanamide
CID 40889500
2-chloro-6-fluoro-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide
CID 18571527
3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-1-benzofuran-2-carboxamide
CID 171138531

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide?
The IUPAC name of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide (CID 18571551) is N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide.
What is the SMILES notation for N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide?
The canonical SMILES for N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide is CCC(=O)Nc1ccc2c(c1)C(=O)N(C)CCO2.
What is the InChIKey of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide?
The InChIKey is MCAGYJCLNQNZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-12(16)14-9-4-5-11-10(8-9)13(17)15(2)6-7-18-11/h4-5,8H,3,6-7H2,1-2H3,(H,14,16).
What are the key properties of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide?
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide has a molecular weight of 248.28 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide is sourced from PubChem (CID 18571551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).