3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide

C12H15N3O3 — CID 76988166

IUPAC3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide
SMILESNC(CC(=O)N1CCOc2ccccc2C1)=NO
InChIInChI=1S/C12H15N3O3/c13-11(14-17)7-12(16)15-5-6-18-10-4-2-1-3-9(10)8-15/h1-4,17H,5-8H2,(H2,13,14)
InChIKeyPYYRPQWJSPPSDL-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.54
Rot. Bonds2

About 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide

3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide (PubChem CID 76988166) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide.

Molecular Properties

Compound Name3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide
PubChem CID76988166
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide
SMILESNC(CC(=O)N1CCOc2ccccc2C1)=NO
InChIInChI=1S/C12H15N3O3/c13-11(14-17)7-12(16)15-5-6-18-10-4-2-1-3-9(10)8-15/h1-4,17H,5-8H2,(H2,13,14)
InChIKeyPYYRPQWJSPPSDL-UHFFFAOYSA-N
XLogP0.54
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
CID 77054123
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid
CID 166748781
methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride
CID 156858057
N'-propyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
CID 55160028
2-(3-aminopyrazol-1-yl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 62112410
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 50840918
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-hydroxyphenyl)methanone
CID 61149413
2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one
CID 61219541
2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 107904804
(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 166748507
N-amino-N'-butyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
CID 116515128

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide?
The IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide (CID 76988166) is 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide.
What is the SMILES notation for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide?
The canonical SMILES for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide is NC(CC(=O)N1CCOc2ccccc2C1)=NO.
What is the InChIKey of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide?
The InChIKey is PYYRPQWJSPPSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-11(14-17)7-12(16)15-5-6-18-10-4-2-1-3-9(10)8-15/h1-4,17H,5-8H2,(H2,13,14).
What are the key properties of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide?
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide has a molecular weight of 249.27 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide is sourced from PubChem (CID 76988166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).