(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

C18H18FN3O4S — CID 167864078

IUPAC(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
SMILESCOc1cc2c(cc1F)CN(C(=O)C1Nc3ccccc3S(=O)(=O)N1)CC2
InChIInChI=1S/C18H18FN3O4S/c1-26-15-9-11-6-7-22(10-12(11)8-13(15)19)18(23)17-20-14-4-2-3-5-16(14)27(24,25)21-17/h2-5,8-9,17,20-21H,6-7,10H2,1H3
InChIKeyUZPKWWWNQXXQQG-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.45
Rot. Bonds2

About (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

(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 (PubChem CID 167864078) has the molecular formula C18H18FN3O4S and a molecular weight of 391.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167864078
Molecular FormulaC18H18FN3O4S
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name(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
SMILESCOc1cc2c(cc1F)CN(C(=O)C1Nc3ccccc3S(=O)(=O)N1)CC2
InChIInChI=1S/C18H18FN3O4S/c1-26-15-9-11-6-7-22(10-12(11)8-13(15)19)18(23)17-20-14-4-2-3-5-16(14)27(24,25)21-17/h2-5,8-9,17,20-21H,6-7,10H2,1H3
InChIKeyUZPKWWWNQXXQQG-UHFFFAOYSA-N
XLogP1.45
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 110689690
(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 26887267
(4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-fluorophenyl)pyrrolidin-2-one
CID 38409779
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R,4R)-4-hydroxy-1-methylpiperidin-3-yl]methanone
CID 163317201
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2R)-piperidin-2-yl]methanone;hydrochloride
CID 119679753
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 46449144
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 123852377
1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 55605700
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 132590660
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712640

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1F)CN(C(=O)C1Nc3ccccc3S(=O)(=O)N1)CC2.
What is the InChIKey of (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?
The InChIKey is UZPKWWWNQXXQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4S/c1-26-15-9-11-6-7-22(10-12(11)8-13(15)19)18(23)17-20-14-4-2-3-5-16(14)27(24,25)21-17/h2-5,8-9,17,20-21H,6-7,10H2,1H3.
What are the key properties of (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?
(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 has a molecular weight of 391.42 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167864078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).