7-[(5-bromothiophen-2-yl)-chloromethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C14H11BrClNO2S — CID 104526592

IUPAC7-[(5-bromothiophen-2-yl)-chloromethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(C(Cl)c3ccc(Br)s3)cc21
InChIInChI=1S/C14H11BrClNO2S/c15-12-4-3-11(20-12)13(16)8-1-2-10-9(7-8)14(18)17-5-6-19-10/h1-4,7,13H,5-6H2,(H,17,18)
InChIKeyCHVITJGHGOBSRS-UHFFFAOYSA-N
MW372.67 g/mol
LogP3.96
Rot. Bonds2

About 7-[(5-bromothiophen-2-yl)-chloromethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-[(5-bromothiophen-2-yl)-chloromethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 104526592) has the molecular formula C14H11BrClNO2S and a molecular weight of 372.67 g/mol. Its IUPAC name is 7-[(5-bromothiophen-2-yl)-chloromethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-[(5-bromothiophen-2-yl)-chloromethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID104526592
Molecular FormulaC14H11BrClNO2S
Molecular Weight372.67 g/mol
Exact Mass370.94
IUPAC Name7-[(5-bromothiophen-2-yl)-chloromethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(C(Cl)c3ccc(Br)s3)cc21
InChIInChI=1S/C14H11BrClNO2S/c15-12-4-3-11(20-12)13(16)8-1-2-10-9(7-8)14(18)17-5-6-19-10/h1-4,7,13H,5-6H2,(H,17,18)
InChIKeyCHVITJGHGOBSRS-UHFFFAOYSA-N
XLogP3.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.67
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[chloro-(5-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526628
7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 107964373
7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525766
7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526654
7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526692
7-[7-bicyclo[4.1.0]heptanyl(chloro)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526586
7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525783
7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526671
7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 80538873
7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 114874608
7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525878
7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526666

Frequently Asked Questions

What is the IUPAC name of 7-[(5-bromothiophen-2-yl)-chloromethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-[(5-bromothiophen-2-yl)-chloromethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 104526592) is 7-[(5-bromothiophen-2-yl)-chloromethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-[(5-bromothiophen-2-yl)-chloromethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-[(5-bromothiophen-2-yl)-chloromethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is O=C1NCCOc2ccc(C(Cl)c3ccc(Br)s3)cc21.
What is the InChIKey of 7-[(5-bromothiophen-2-yl)-chloromethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is CHVITJGHGOBSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO2S/c15-12-4-3-11(20-12)13(16)8-1-2-10-9(7-8)14(18)17-5-6-19-10/h1-4,7,13H,5-6H2,(H,17,18).
What are the key properties of 7-[(5-bromothiophen-2-yl)-chloromethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-[(5-bromothiophen-2-yl)-chloromethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 372.67 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-bromothiophen-2-yl)-chloromethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104526592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).