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

C14H11Br2NO3S — CID 107964373

IUPAC7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(C(O)c3cc(Br)sc3Br)cc21
InChIInChI=1S/C14H11Br2NO3S/c15-11-6-9(13(16)21-11)12(18)7-1-2-10-8(5-7)14(19)17-3-4-20-10/h1-2,5-6,12,18H,3-4H2,(H,17,19)
InChIKeyHZZALKXASCHSOU-UHFFFAOYSA-N
MW433.12 g/mol
LogP3.48
Rot. Bonds2

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

7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 107964373) has the molecular formula C14H11Br2NO3S and a molecular weight of 433.12 g/mol. Its IUPAC name is 7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID107964373
Molecular FormulaC14H11Br2NO3S
Molecular Weight433.12 g/mol
Exact Mass430.88
IUPAC Name7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(C(O)c3cc(Br)sc3Br)cc21
InChIInChI=1S/C14H11Br2NO3S/c15-11-6-9(13(16)21-11)12(18)7-1-2-10-8(5-7)14(19)17-3-4-20-10/h1-2,5-6,12,18H,3-4H2,(H,17,19)
InChIKeyHZZALKXASCHSOU-UHFFFAOYSA-N
XLogP3.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.12
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one with MolForge

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Related Compounds

7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 107964295
7-[(5-bromothiophen-2-yl)-chloromethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526592
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-(1-hydroxy-2-methyl-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526274
7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525783
7-[amino-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 107961053
7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526671
7-[1,4-dioxan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526273
7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525766
7-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526340
2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide
CID 104526058

Frequently Asked Questions

What is the IUPAC name of 7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 107964373) is 7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is O=C1NCCOc2ccc(C(O)c3cc(Br)sc3Br)cc21.
What is the InChIKey of 7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is HZZALKXASCHSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO3S/c15-11-6-9(13(16)21-11)12(18)7-1-2-10-8(5-7)14(19)17-3-4-20-10/h1-2,5-6,12,18H,3-4H2,(H,17,19).
What are the key properties of 7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 433.12 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 107964373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).