2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C22H19FN2O3S — CID 86954644

IUPAC2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC1c2cc(F)ccc2CCN1C(=O)CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C22H19FN2O3S/c1-14-18-12-17(23)9-8-15(18)10-11-24(14)21(26)13-25-19-6-2-4-16-5-3-7-20(22(16)19)29(25,27)28/h2-9,12,14H,10-11,13H2,1H3
InChIKeyFBTOFPSRIPRBEK-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.63
Rot. Bonds2

About 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 86954644) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID86954644
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC1c2cc(F)ccc2CCN1C(=O)CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C22H19FN2O3S/c1-14-18-12-17(23)9-8-15(18)10-11-24(14)21(26)13-25-19-6-2-4-16-5-3-7-20(22(16)19)29(25,27)28/h2-9,12,14H,10-11,13H2,1H3
InChIKeyFBTOFPSRIPRBEK-UHFFFAOYSA-N
XLogP3.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 86954644) is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC1c2cc(F)ccc2CCN1C(=O)CN1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is FBTOFPSRIPRBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-14-18-12-17(23)9-8-15(18)10-11-24(14)21(26)13-25-19-6-2-4-16-5-3-7-20(22(16)19)29(25,27)28/h2-9,12,14H,10-11,13H2,1H3.
What are the key properties of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 410.47 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 86954644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).