7-[1,4-dioxan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C14H17NO5 — CID 104526273

IUPAC7-[1,4-dioxan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(C(O)C3COCCO3)cc21
InChIInChI=1S/C14H17NO5/c16-13(12-8-18-5-6-20-12)9-1-2-11-10(7-9)14(17)15-3-4-19-11/h1-2,7,12-13,16H,3-6,8H2,(H,15,17)
InChIKeySEOHOVLUOFUKOR-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.26
Rot. Bonds2

About 7-[1,4-dioxan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-[1,4-dioxan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 104526273) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 7-[1,4-dioxan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-[1,4-dioxan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID104526273
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name7-[1,4-dioxan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(C(O)C3COCCO3)cc21
InChIInChI=1S/C14H17NO5/c16-13(12-8-18-5-6-20-12)9-1-2-11-10(7-9)14(17)15-3-4-19-11/h1-2,7,12-13,16H,3-6,8H2,(H,15,17)
InChIKeySEOHOVLUOFUKOR-UHFFFAOYSA-N
XLogP0.26
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[1,4-dioxan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-[1,4-dioxan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 104526273) is 7-[1,4-dioxan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-[1,4-dioxan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-[1,4-dioxan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is O=C1NCCOc2ccc(C(O)C3COCCO3)cc21.
What is the InChIKey of 7-[1,4-dioxan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is SEOHOVLUOFUKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c16-13(12-8-18-5-6-20-12)9-1-2-11-10(7-9)14(17)15-3-4-19-11/h1-2,7,12-13,16H,3-6,8H2,(H,15,17).
What are the key properties of 7-[1,4-dioxan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-[1,4-dioxan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 279.29 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1,4-dioxan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104526273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).