2-bromo-1-[(3R)-3-methyl-3,5-dihydro-2H-thieno[3,2-f][1,4]oxazepin-4-yl]ethanone

C10H12BrNO2S — CID 146205442

IUPAC2-bromo-1-[(3R)-3-methyl-3,5-dihydro-2H-thieno[3,2-f][1,4]oxazepin-4-yl]ethanone
SMILESC[C@@H]1COc2sccc2CN1C(=O)CBr
InChIInChI=1S/C10H12BrNO2S/c1-7-6-14-10-8(2-3-15-10)5-12(7)9(13)4-11/h2-3,7H,4-6H2,1H3/t7-/m1/s1
InChIKeyNFBSJWMXZJXWKA-SSDOTTSWSA-N
MW290.18 g/mol
LogP2.25
Rot. Bonds1

About 2-bromo-1-[(3R)-3-methyl-3,5-dihydro-2H-thieno[3,2-f][1,4]oxazepin-4-yl]ethanone

2-bromo-1-[(3R)-3-methyl-3,5-dihydro-2H-thieno[3,2-f][1,4]oxazepin-4-yl]ethanone (PubChem CID 146205442) has the molecular formula C10H12BrNO2S and a molecular weight of 290.18 g/mol. Its IUPAC name is 2-bromo-1-[(3R)-3-methyl-3,5-dihydro-2H-thieno[3,2-f][1,4]oxazepin-4-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[(3R)-3-methyl-3,5-dihydro-2H-thieno[3,2-f][1,4]oxazepin-4-yl]ethanone
PubChem CID146205442
Molecular FormulaC10H12BrNO2S
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Name2-bromo-1-[(3R)-3-methyl-3,5-dihydro-2H-thieno[3,2-f][1,4]oxazepin-4-yl]ethanone
SMILESC[C@@H]1COc2sccc2CN1C(=O)CBr
InChIInChI=1S/C10H12BrNO2S/c1-7-6-14-10-8(2-3-15-10)5-12(7)9(13)4-11/h2-3,7H,4-6H2,1H3/t7-/m1/s1
InChIKeyNFBSJWMXZJXWKA-SSDOTTSWSA-N
XLogP2.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(3R)-3-methyl-3,5-dihydro-2H-thieno[3,2-f][1,4]oxazepin-4-yl]ethanone?
The IUPAC name of 2-bromo-1-[(3R)-3-methyl-3,5-dihydro-2H-thieno[3,2-f][1,4]oxazepin-4-yl]ethanone (CID 146205442) is 2-bromo-1-[(3R)-3-methyl-3,5-dihydro-2H-thieno[3,2-f][1,4]oxazepin-4-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[(3R)-3-methyl-3,5-dihydro-2H-thieno[3,2-f][1,4]oxazepin-4-yl]ethanone?
The canonical SMILES for 2-bromo-1-[(3R)-3-methyl-3,5-dihydro-2H-thieno[3,2-f][1,4]oxazepin-4-yl]ethanone is C[C@@H]1COc2sccc2CN1C(=O)CBr.
What is the InChIKey of 2-bromo-1-[(3R)-3-methyl-3,5-dihydro-2H-thieno[3,2-f][1,4]oxazepin-4-yl]ethanone?
The InChIKey is NFBSJWMXZJXWKA-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H12BrNO2S/c1-7-6-14-10-8(2-3-15-10)5-12(7)9(13)4-11/h2-3,7H,4-6H2,1H3/t7-/m1/s1.
What are the key properties of 2-bromo-1-[(3R)-3-methyl-3,5-dihydro-2H-thieno[3,2-f][1,4]oxazepin-4-yl]ethanone?
2-bromo-1-[(3R)-3-methyl-3,5-dihydro-2H-thieno[3,2-f][1,4]oxazepin-4-yl]ethanone has a molecular weight of 290.18 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(3R)-3-methyl-3,5-dihydro-2H-thieno[3,2-f][1,4]oxazepin-4-yl]ethanone is sourced from PubChem (CID 146205442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).