7-(oxetan-3-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C12H14N2O3 — CID 175865298

IUPAC7-(oxetan-3-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(NC3COC3)cc21
InChIInChI=1S/C12H14N2O3/c15-12-10-5-8(14-9-6-16-7-9)1-2-11(10)17-4-3-13-12/h1-2,5,9,14H,3-4,6-7H2,(H,13,15)
InChIKeyJYFVSUSENSYHFC-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.62
Rot. Bonds2

About 7-(oxetan-3-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-(oxetan-3-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 175865298) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 7-(oxetan-3-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(oxetan-3-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID175865298
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name7-(oxetan-3-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(NC3COC3)cc21
InChIInChI=1S/C12H14N2O3/c15-12-10-5-8(14-9-6-16-7-9)1-2-11(10)17-4-3-13-12/h1-2,5,9,14H,3-4,6-7H2,(H,13,15)
InChIKeyJYFVSUSENSYHFC-UHFFFAOYSA-N
XLogP0.62
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 175865266
2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide
CID 166415004
7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167925012
7-nitroso-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 118281440
7-[methylamino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525855
7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526353
7-[amino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525759
7,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 59548550
7-[1,4-dioxan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526273
7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525878
7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526692
8-hydroxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 59403478

Frequently Asked Questions

What is the IUPAC name of 7-(oxetan-3-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(oxetan-3-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 175865298) is 7-(oxetan-3-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(oxetan-3-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(oxetan-3-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is O=C1NCCOc2ccc(NC3COC3)cc21.
What is the InChIKey of 7-(oxetan-3-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is JYFVSUSENSYHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-12-10-5-8(14-9-6-16-7-9)1-2-11(10)17-4-3-13-12/h1-2,5,9,14H,3-4,6-7H2,(H,13,15).
What are the key properties of 7-(oxetan-3-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-(oxetan-3-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 234.25 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxetan-3-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 175865298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).