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

C10H11NO3 — CID 104526353

IUPAC7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(CO)cc21
InChIInChI=1S/C10H11NO3/c12-6-7-1-2-9-8(5-7)10(13)11-3-4-14-9/h1-2,5,12H,3-4,6H2,(H,11,13)
InChIKeyZWGKQYVXTFKGAT-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.30
Rot. Bonds1

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

7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 104526353) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID104526353
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(CO)cc21
InChIInChI=1S/C10H11NO3/c12-6-7-1-2-9-8(5-7)10(13)11-3-4-14-9/h1-2,5,12H,3-4,6H2,(H,11,13)
InChIKeyZWGKQYVXTFKGAT-UHFFFAOYSA-N
XLogP0.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol
CID 12000271
7-nitroso-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 118281440
7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167925012
7-(5-bromofuran-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525490
2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide
CID 166415004
7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526654
7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 113422799
5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid
CID 104525537
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
7,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 59548550
2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide
CID 104526058

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 104526353) is 7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is O=C1NCCOc2ccc(CO)cc21.
What is the InChIKey of 7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is ZWGKQYVXTFKGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c12-6-7-1-2-9-8(5-7)10(13)11-3-4-14-9/h1-2,5,12H,3-4,6H2,(H,11,13).
What are the key properties of 7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 193.20 g/mol, XLogP of 0.30, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104526353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).