5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one

C13H15NO4 — CID 107507712

IUPAC5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCOCC(=O)CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C13H15NO4/c1-17-9-10(15)8-14-11-4-2-3-5-12(11)18-7-6-13(14)16/h2-5H,6-9H2,1H3
InChIKeyJRXIXESBASBCPR-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.02
Rot. Bonds4

About 5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one

5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 107507712) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID107507712
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCOCC(=O)CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C13H15NO4/c1-17-9-10(15)8-14-11-4-2-3-5-12(11)18-7-6-13(14)16/h2-5H,6-9H2,1H3
InChIKeyJRXIXESBASBCPR-UHFFFAOYSA-N
XLogP1.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate
CID 43627739
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960
[(3R)-2-oxooxolan-3-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8629986
5-(2-morpholin-4-yl-2-oxoethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 18105390
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630636
N-[(4-methoxyphenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 8006590
[2-(2-methoxyanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630130
2-(4-methoxyphenyl)ethyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630562
1-[(2S)-1-methoxypropan-2-yl]-3-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea
CID 9367595
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630006
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630395
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630923

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one (CID 107507712) is 5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one is COCC(=O)CN1C(=O)CCOc2ccccc21.
What is the InChIKey of 5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is JRXIXESBASBCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-9-10(15)8-14-11-4-2-3-5-12(11)18-7-6-13(14)16/h2-5H,6-9H2,1H3.
What are the key properties of 5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 249.27 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 107507712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).