9-bromo-5,6-dihydro-3H-pyrazolo[1,5-d][1,4]benzoxazepin-2-one

C11H9BrN2O2 — CID 146267156

IUPAC9-bromo-5,6-dihydro-3H-pyrazolo[1,5-d][1,4]benzoxazepin-2-one
SMILESO=c1cc2n([nH]1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C11H9BrN2O2/c12-7-1-2-8-9-6-11(15)13-14(9)3-4-16-10(8)5-7/h1-2,5-6H,3-4H2,(H,13,15)
InChIKeyLNOKGZGZSKVKKO-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.00
Rot. Bonds

About 9-bromo-5,6-dihydro-3H-pyrazolo[1,5-d][1,4]benzoxazepin-2-one

9-bromo-5,6-dihydro-3H-pyrazolo[1,5-d][1,4]benzoxazepin-2-one (PubChem CID 146267156) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is 9-bromo-5,6-dihydro-3H-pyrazolo[1,5-d][1,4]benzoxazepin-2-one.

Molecular Properties

Compound Name9-bromo-5,6-dihydro-3H-pyrazolo[1,5-d][1,4]benzoxazepin-2-one
PubChem CID146267156
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Name9-bromo-5,6-dihydro-3H-pyrazolo[1,5-d][1,4]benzoxazepin-2-one
SMILESO=c1cc2n([nH]1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C11H9BrN2O2/c12-7-1-2-8-9-6-11(15)13-14(9)3-4-16-10(8)5-7/h1-2,5-6H,3-4H2,(H,13,15)
InChIKeyLNOKGZGZSKVKKO-UHFFFAOYSA-N
XLogP2.00
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 83853392
7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 83853391
(4Z)-8-bromo-4-(methoxymethylidene)-2,3-dihydro-1-benzoxepin-5-one
CID 82249490
(4S)-3-(9-bromo-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one
CID 146267082
4-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one
CID 67050588
4-[(E)-(8-bromo-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]benzoic acid
CID 31316325
4-(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)cyclohexan-1-ol
CID 58081124
8-bromo-5-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid
CID 122440164
3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-4,4-dimethyl-1,3-oxazolidin-2-one
CID 58203885
7-bromo-3,5-dihydro-2H-1-benzoxepin-4-one
CID 82621990
(Z)-8-bromo-N-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-imine
CID 167766293
(4Z)-8-bromo-4-[(1-methylpyrazol-4-yl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
CID 134024255

Frequently Asked Questions

What is the IUPAC name of 9-bromo-5,6-dihydro-3H-pyrazolo[1,5-d][1,4]benzoxazepin-2-one?
The IUPAC name of 9-bromo-5,6-dihydro-3H-pyrazolo[1,5-d][1,4]benzoxazepin-2-one (CID 146267156) is 9-bromo-5,6-dihydro-3H-pyrazolo[1,5-d][1,4]benzoxazepin-2-one.
What is the SMILES notation for 9-bromo-5,6-dihydro-3H-pyrazolo[1,5-d][1,4]benzoxazepin-2-one?
The canonical SMILES for 9-bromo-5,6-dihydro-3H-pyrazolo[1,5-d][1,4]benzoxazepin-2-one is O=c1cc2n([nH]1)CCOc1cc(Br)ccc1-2.
What is the InChIKey of 9-bromo-5,6-dihydro-3H-pyrazolo[1,5-d][1,4]benzoxazepin-2-one?
The InChIKey is LNOKGZGZSKVKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c12-7-1-2-8-9-6-11(15)13-14(9)3-4-16-10(8)5-7/h1-2,5-6H,3-4H2,(H,13,15).
What are the key properties of 9-bromo-5,6-dihydro-3H-pyrazolo[1,5-d][1,4]benzoxazepin-2-one?
9-bromo-5,6-dihydro-3H-pyrazolo[1,5-d][1,4]benzoxazepin-2-one has a molecular weight of 281.11 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5,6-dihydro-3H-pyrazolo[1,5-d][1,4]benzoxazepin-2-one is sourced from PubChem (CID 146267156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).