2-[3-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one

C20H19FN2O5S — CID 166201703

IUPAC2-[3-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1cc2c(cc1F)CN(C(=O)CCN1C(=O)c3ccccc3S1(=O)=O)CC2
InChIInChI=1S/C20H19FN2O5S/c1-28-17-11-13-6-8-22(12-14(13)10-16(17)21)19(24)7-9-23-20(25)15-4-2-3-5-18(15)29(23,26)27/h2-5,10-11H,6-9,12H2,1H3
InChIKeyBSLUEUPIUCLNGW-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.95
Rot. Bonds4

About 2-[3-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[3-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 166201703) has the molecular formula C20H19FN2O5S and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[3-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[3-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID166201703
Molecular FormulaC20H19FN2O5S
Molecular Weight418.45 g/mol
Exact Mass418.10
IUPAC Name2-[3-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1cc2c(cc1F)CN(C(=O)CCN1C(=O)c3ccccc3S1(=O)=O)CC2
InChIInChI=1S/C20H19FN2O5S/c1-28-17-11-13-6-8-22(12-14(13)10-16(17)21)19(24)7-9-23-20(25)15-4-2-3-5-18(15)29(23,26)27/h2-5,10-11H,6-9,12H2,1H3
InChIKeyBSLUEUPIUCLNGW-UHFFFAOYSA-N
XLogP1.95
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione
CID 18776691
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600733
(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 167864078
2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600728
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 18206374
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione
CID 27896241
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
3-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 68532871
4-[2-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxylic acid
CID 166289720
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[3-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 166201703) is 2-[3-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[3-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[3-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one is COc1cc2c(cc1F)CN(C(=O)CCN1C(=O)c3ccccc3S1(=O)=O)CC2.
What is the InChIKey of 2-[3-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is BSLUEUPIUCLNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O5S/c1-28-17-11-13-6-8-22(12-14(13)10-16(17)21)19(24)7-9-23-20(25)15-4-2-3-5-18(15)29(23,26)27/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 2-[3-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[3-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 418.45 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 166201703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).