(E)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)but-2-en-1-one

C13H15NO2 — CID 112645715

IUPAC(E)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCCOc2ccccc21
InChIInChI=1S/C13H15NO2/c1-2-6-13(15)14-9-5-10-16-12-8-4-3-7-11(12)14/h2-4,6-8H,5,9-10H2,1H3/b6-2+
InChIKeyHHYIFWKMFZALIZ-QHHAFSJGSA-N
MW217.27 g/mol
LogP2.38
Rot. Bonds1

About (E)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)but-2-en-1-one

(E)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)but-2-en-1-one (PubChem CID 112645715) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (E)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)but-2-en-1-one
PubChem CID112645715
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(E)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCCOc2ccccc21
InChIInChI=1S/C13H15NO2/c1-2-6-13(15)14-9-5-10-16-12-8-4-3-7-11(12)14/h2-4,6-8H,5,9-10H2,1H3/b6-2+
InChIKeyHHYIFWKMFZALIZ-QHHAFSJGSA-N
XLogP2.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one
CID 112727331
methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 66829621
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
CID 112703215
N,N-diethyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide
CID 116657610
2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-oxoethyl]sulfanylacetic acid
CID 113427839
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 67087721
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,4-dihydroxyphenyl)methanone
CID 103954419
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone
CID 107723594
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone
CID 112703214
(3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 103993170
(3-bromo-2-pyridinyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 107519275
(2-bromo-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 115750774

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)but-2-en-1-one (CID 112645715) is (E)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)but-2-en-1-one is C/C=C/C(=O)N1CCCOc2ccccc21.
What is the InChIKey of (E)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)but-2-en-1-one?
The InChIKey is HHYIFWKMFZALIZ-QHHAFSJGSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-6-13(15)14-9-5-10-16-12-8-4-3-7-11(12)14/h2-4,6-8H,5,9-10H2,1H3/b6-2+.
What are the key properties of (E)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)but-2-en-1-one?
(E)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)but-2-en-1-one has a molecular weight of 217.27 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)but-2-en-1-one is sourced from PubChem (CID 112645715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).