2-amino-N-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide

C13H16N2O3 — CID 110478824

IUPAC2-amino-N-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
SMILESCC(N)C(=O)NC1CCOc2ccccc2C1=O
InChIInChI=1S/C13H16N2O3/c1-8(14)13(17)15-10-6-7-18-11-5-3-2-4-9(11)12(10)16/h2-5,8,10H,6-7,14H2,1H3,(H,15,17)
InChIKeyJBGVGNXQCDANSP-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.48
Rot. Bonds2

About 2-amino-N-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide

2-amino-N-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide (PubChem CID 110478824) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-amino-N-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide.

Molecular Properties

Compound Name2-amino-N-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
PubChem CID110478824
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-amino-N-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
SMILESCC(N)C(=O)NC1CCOc2ccccc2C1=O
InChIInChI=1S/C13H16N2O3/c1-8(14)13(17)15-10-6-7-18-11-5-3-2-4-9(11)12(10)16/h2-5,8,10H,6-7,14H2,1H3,(H,15,17)
InChIKeyJBGVGNXQCDANSP-UHFFFAOYSA-N
XLogP0.48
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
CID 110478514
(2R)-2-amino-N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)propanamide;hydrochloride
CID 119322941
(2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
CID 93300423
(2R)-2-amino-N-(3,4-dihydro-2H-chromen-4-yl)-2-phenylacetamide
CID 61180627
(2S)-2-bromo-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
CID 93300419
2-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 43244721
(2S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide
CID 94025535
(2R)-2-(dimethylamino)-N-[(3R)-4-oxo-2,3-dihydrochromen-3-yl]butanamide
CID 97335405
2-amino-N-(3,4-dihydro-2H-chromen-4-yl)pentanamide;hydrochloride
CID 119268919
2-carbamothioyl-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 62365398
(2R)-2-amino-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)propanamide
CID 119331766
2-(azetidin-3-yl)-N-(3,4-dihydro-2H-chromen-4-yl)propanamide
CID 116675622

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide?
The IUPAC name of 2-amino-N-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide (CID 110478824) is 2-amino-N-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide.
What is the SMILES notation for 2-amino-N-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide?
The canonical SMILES for 2-amino-N-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide is CC(N)C(=O)NC1CCOc2ccccc2C1=O.
What is the InChIKey of 2-amino-N-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide?
The InChIKey is JBGVGNXQCDANSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(14)13(17)15-10-6-7-18-11-5-3-2-4-9(11)12(10)16/h2-5,8,10H,6-7,14H2,1H3,(H,15,17).
What are the key properties of 2-amino-N-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide?
2-amino-N-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide has a molecular weight of 248.28 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide is sourced from PubChem (CID 110478824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).