N-[(5-oxo-3,4-dihydro-2H-1-benzoxepin-7-yl)methyl]acetamide

C13H15NO3 — CID 10609667

IUPACN-[(5-oxo-3,4-dihydro-2H-1-benzoxepin-7-yl)methyl]acetamide
SMILESCC(=O)NCc1ccc2c(c1)C(=O)CCCO2
InChIInChI=1S/C13H15NO3/c1-9(15)14-8-10-4-5-13-11(7-10)12(16)3-2-6-17-13/h4-5,7H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyREKDGEUYIUKSGY-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.68
Rot. Bonds2

About N-[(5-oxo-3,4-dihydro-2H-1-benzoxepin-7-yl)methyl]acetamide

N-[(5-oxo-3,4-dihydro-2H-1-benzoxepin-7-yl)methyl]acetamide (PubChem CID 10609667) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is N-[(5-oxo-3,4-dihydro-2H-1-benzoxepin-7-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[(5-oxo-3,4-dihydro-2H-1-benzoxepin-7-yl)methyl]acetamide
PubChem CID10609667
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC NameN-[(5-oxo-3,4-dihydro-2H-1-benzoxepin-7-yl)methyl]acetamide
SMILESCC(=O)NCc1ccc2c(c1)C(=O)CCCO2
InChIInChI=1S/C13H15NO3/c1-9(15)14-8-10-4-5-13-11(7-10)12(16)3-2-6-17-13/h4-5,7H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyREKDGEUYIUKSGY-UHFFFAOYSA-N
XLogP1.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(4-oxo-2,3-dihydrochromen-6-yl)prop-2-enyl]acetamide
CID 169466156
6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 150818824
7-ethoxy-3,4-dihydro-2H-1-benzoxepin-5-one
CID 43154986
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide
CID 115175589
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxopropanamide
CID 115175685
3-amino-N-(3,4-dihydro-2H-chromen-6-ylmethyl)propanamide
CID 82496307
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)acetamide
CID 115157869
N-(3,4-dihydro-2H-chromen-6-ylmethyl)cyclobutanecarboxamide
CID 110784247
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 122563750
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805
2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
CID 91829779

Frequently Asked Questions

What is the IUPAC name of N-[(5-oxo-3,4-dihydro-2H-1-benzoxepin-7-yl)methyl]acetamide?
The IUPAC name of N-[(5-oxo-3,4-dihydro-2H-1-benzoxepin-7-yl)methyl]acetamide (CID 10609667) is N-[(5-oxo-3,4-dihydro-2H-1-benzoxepin-7-yl)methyl]acetamide.
What is the SMILES notation for N-[(5-oxo-3,4-dihydro-2H-1-benzoxepin-7-yl)methyl]acetamide?
The canonical SMILES for N-[(5-oxo-3,4-dihydro-2H-1-benzoxepin-7-yl)methyl]acetamide is CC(=O)NCc1ccc2c(c1)C(=O)CCCO2.
What is the InChIKey of N-[(5-oxo-3,4-dihydro-2H-1-benzoxepin-7-yl)methyl]acetamide?
The InChIKey is REKDGEUYIUKSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9(15)14-8-10-4-5-13-11(7-10)12(16)3-2-6-17-13/h4-5,7H,2-3,6,8H2,1H3,(H,14,15).
What are the key properties of N-[(5-oxo-3,4-dihydro-2H-1-benzoxepin-7-yl)methyl]acetamide?
N-[(5-oxo-3,4-dihydro-2H-1-benzoxepin-7-yl)methyl]acetamide has a molecular weight of 233.27 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-oxo-3,4-dihydro-2H-1-benzoxepin-7-yl)methyl]acetamide is sourced from PubChem (CID 10609667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).