3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone

C20H18FN3O3S — CID 17253710

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone
SMILESCN1C(C(=O)N2CCc3ccccc3C2)=CC(c2ccc(F)cc2)=NS1(=O)=O
InChIInChI=1S/C20H18FN3O3S/c1-23-19(20(25)24-11-10-14-4-2-3-5-16(14)13-24)12-18(22-28(23,26)27)15-6-8-17(21)9-7-15/h2-9,12H,10-11,13H2,1H3
InChIKeyRDEOAPUYPFRZQE-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.27
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone (PubChem CID 17253710) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone
PubChem CID17253710
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone
SMILESCN1C(C(=O)N2CCc3ccccc3C2)=CC(c2ccc(F)cc2)=NS1(=O)=O
InChIInChI=1S/C20H18FN3O3S/c1-23-19(20(25)24-11-10-14-4-2-3-5-16(14)13-24)12-18(22-28(23,26)27)15-6-8-17(21)9-7-15/h2-9,12H,10-11,13H2,1H3
InChIKeyRDEOAPUYPFRZQE-UHFFFAOYSA-N
XLogP2.27
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone (CID 17253710) is 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone is CN1C(C(=O)N2CCc3ccccc3C2)=CC(c2ccc(F)cc2)=NS1(=O)=O.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
The InChIKey is RDEOAPUYPFRZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-23-19(20(25)24-11-10-14-4-2-3-5-16(14)13-24)12-18(22-28(23,26)27)15-6-8-17(21)9-7-15/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone has a molecular weight of 399.45 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone is sourced from PubChem (CID 17253710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).