7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide

C18H18Cl2N2O2S — CID 171049008

IUPAC7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3c(c2)S(=O)(=O)NCC3)C1
InChIInChI=1S/C18H18Cl2N2O2S/c1-22-9-15(14-7-13(19)8-17(20)16(14)10-22)12-3-2-11-4-5-21-25(23,24)18(11)6-12/h2-3,6-8,15,21H,4-5,9-10H2,1H3
InChIKeyIBECMKUCTKSQNJ-UHFFFAOYSA-N
MW397.33 g/mol
LogP3.41
Rot. Bonds1

About 7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide

7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide (PubChem CID 171049008) has the molecular formula C18H18Cl2N2O2S and a molecular weight of 397.33 g/mol. Its IUPAC name is 7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
PubChem CID171049008
Molecular FormulaC18H18Cl2N2O2S
Molecular Weight397.33 g/mol
Exact Mass396.05
IUPAC Name7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3c(c2)S(=O)(=O)NCC3)C1
InChIInChI=1S/C18H18Cl2N2O2S/c1-22-9-15(14-7-13(19)8-17(20)16(14)10-22)12-3-2-11-4-5-21-25(23,24)18(11)6-12/h2-3,6-8,15,21H,4-5,9-10H2,1H3
InChIKeyIBECMKUCTKSQNJ-UHFFFAOYSA-N
XLogP3.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
The IUPAC name of 7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide (CID 171049008) is 7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide.
What is the SMILES notation for 7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
The canonical SMILES for 7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3c(c2)S(=O)(=O)NCC3)C1.
What is the InChIKey of 7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
The InChIKey is IBECMKUCTKSQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2S/c1-22-9-15(14-7-13(19)8-17(20)16(14)10-22)12-3-2-11-4-5-21-25(23,24)18(11)6-12/h2-3,6-8,15,21H,4-5,9-10H2,1H3.
What are the key properties of 7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide has a molecular weight of 397.33 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide is sourced from PubChem (CID 171049008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).