4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C15H13NO4 — CID 104526112

IUPAC4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C(CN1CCOc2ccccc2C1=O)c1ccco1
InChIInChI=1S/C15H13NO4/c17-12(14-6-3-8-19-14)10-16-7-9-20-13-5-2-1-4-11(13)15(16)18/h1-6,8H,7,9-10H2
InChIKeyOOFHVUYJCBDXEH-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.00
Rot. Bonds3

About 4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 104526112) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID104526112
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C(CN1CCOc2ccccc2C1=O)c1ccco1
InChIInChI=1S/C15H13NO4/c17-12(14-6-3-8-19-14)10-16-7-9-20-13-5-2-1-4-11(13)15(16)18/h1-6,8H,7,9-10H2
InChIKeyOOFHVUYJCBDXEH-UHFFFAOYSA-N
XLogP2.00
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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Related Compounds

3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide
CID 104526792
butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate
CID 104525118
4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525182
2-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078000
4-[(2-chloro-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525329
4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526844
2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile
CID 104525972
2-(1,3-dihydroisoindol-2-yl)-1-(furan-2-yl)ethanone
CID 62206434
4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526015
4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525289
4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 103350208
4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526946

Frequently Asked Questions

What is the IUPAC name of 4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 104526112) is 4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C(CN1CCOc2ccccc2C1=O)c1ccco1.
What is the InChIKey of 4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is OOFHVUYJCBDXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c17-12(14-6-3-8-19-14)10-16-7-9-20-13-5-2-1-4-11(13)15(16)18/h1-6,8H,7,9-10H2.
What are the key properties of 4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 271.27 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104526112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).