2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C23H19BrN2O3S — CID 17200972

IUPAC2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H19BrN2O3S/c24-18-9-10-21-20(13-18)19-7-3-4-8-22(19)30(28,29)26(21)15-23(27)25-12-11-16-5-1-2-6-17(16)14-25/h1-10,13H,11-12,14-15H2
InChIKeyREABPGSIVUFWDP-UHFFFAOYSA-N
MW483.39 g/mol
LogP4.21
Rot. Bonds2

About 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 17200972) has the molecular formula C23H19BrN2O3S and a molecular weight of 483.39 g/mol. Its IUPAC name is 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID17200972
Molecular FormulaC23H19BrN2O3S
Molecular Weight483.39 g/mol
Exact Mass482.03
IUPAC Name2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H19BrN2O3S/c24-18-9-10-21-20(13-18)19-7-3-4-8-22(19)30(28,29)26(21)15-23(27)25-12-11-16-5-1-2-6-17(16)14-25/h1-10,13H,11-12,14-15H2
InChIKeyREABPGSIVUFWDP-UHFFFAOYSA-N
XLogP4.21
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylpropyl)acetamide
CID 133238893
2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 7490439
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341
1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 68786097
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 17200893
N-(4-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 113172957
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803650
3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024494
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]ethanone
CID 171998439

Frequently Asked Questions

What is the IUPAC name of 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 17200972) is 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is REABPGSIVUFWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O3S/c24-18-9-10-21-20(13-18)19-7-3-4-8-22(19)30(28,29)26(21)15-23(27)25-12-11-16-5-1-2-6-17(16)14-25/h1-10,13H,11-12,14-15H2.
What are the key properties of 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 483.39 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 17200972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).