[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone

C15H17N3O3 — CID 138024837

IUPAC[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCOc3ccccc3C2CO)cn1
InChIInChI=1S/C15H17N3O3/c1-17-9-11(8-16-17)15(20)18-6-7-21-14-5-3-2-4-12(14)13(18)10-19/h2-5,8-9,13,19H,6-7,10H2,1H3
InChIKeyLDZJSJBIHOPZTR-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.99
Rot. Bonds2

About [5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone

[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 138024837) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is [5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID138024837
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCOc3ccccc3C2CO)cn1
InChIInChI=1S/C15H17N3O3/c1-17-9-11(8-16-17)15(20)18-6-7-21-14-5-3-2-4-12(14)13(18)10-19/h2-5,8-9,13,19H,6-7,10H2,1H3
InChIKeyLDZJSJBIHOPZTR-UHFFFAOYSA-N
XLogP0.99
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone
CID 110872036
N-[2-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-4-pyridinyl]methanesulfonamide
CID 155963349
1-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylsulfonylbutan-1-one
CID 136566772
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone
CID 99822666
4-(1,4-dimethylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138029585
1-(3,4-dihydro-2H-chromen-4-yl)-2-(1-methylpyrazol-4-yl)ethanol
CID 65411728
3,4-dihydro-2H-chromen-4-yl-(1-propylpyrazol-4-yl)methanone
CID 65408926
1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 86798437
ethane;5-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 178025100
2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone
CID 105082292
2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 110872008
1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone
CID 110872035

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone (CID 138024837) is [5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CCOc3ccccc3C2CO)cn1.
What is the InChIKey of [5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is LDZJSJBIHOPZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-17-9-11(8-16-17)15(20)18-6-7-21-14-5-3-2-4-12(14)13(18)10-19/h2-5,8-9,13,19H,6-7,10H2,1H3.
What are the key properties of [5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone?
[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 287.32 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 138024837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).