6-chloro-7-fluoro-N-isoquinolin-4-yl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide

C20H17ClFN3O3S — CID 156906282

IUPAC6-chloro-7-fluoro-N-isoquinolin-4-yl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCS(=O)(=O)N1Cc2cc(F)c(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C20H17ClFN3O3S/c1-29(27,28)25-10-13-6-18(22)17(21)7-15(13)16(11-25)20(26)24-19-9-23-8-12-4-2-3-5-14(12)19/h2-9,16H,10-11H2,1H3,(H,24,26)
InChIKeyNUTKWGCEXIJKRZ-UHFFFAOYSA-N
MW433.89 g/mol
LogP3.52
Rot. Bonds3

About 6-chloro-7-fluoro-N-isoquinolin-4-yl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide

6-chloro-7-fluoro-N-isoquinolin-4-yl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 156906282) has the molecular formula C20H17ClFN3O3S and a molecular weight of 433.89 g/mol. Its IUPAC name is 6-chloro-7-fluoro-N-isoquinolin-4-yl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-7-fluoro-N-isoquinolin-4-yl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID156906282
Molecular FormulaC20H17ClFN3O3S
Molecular Weight433.89 g/mol
Exact Mass433.07
IUPAC Name6-chloro-7-fluoro-N-isoquinolin-4-yl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCS(=O)(=O)N1Cc2cc(F)c(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C20H17ClFN3O3S/c1-29(27,28)25-10-13-6-18(22)17(21)7-15(13)16(11-25)20(26)24-19-9-23-8-12-4-2-3-5-14(12)19/h2-9,16H,10-11H2,1H3,(H,24,26)
InChIKeyNUTKWGCEXIJKRZ-UHFFFAOYSA-N
XLogP3.52
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-N-isoquinolin-4-yl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-7-fluoro-N-isoquinolin-4-yl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 156906282) is 6-chloro-7-fluoro-N-isoquinolin-4-yl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-7-fluoro-N-isoquinolin-4-yl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-7-fluoro-N-isoquinolin-4-yl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide is CS(=O)(=O)N1Cc2cc(F)c(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1.
What is the InChIKey of 6-chloro-7-fluoro-N-isoquinolin-4-yl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is NUTKWGCEXIJKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3S/c1-29(27,28)25-10-13-6-18(22)17(21)7-15(13)16(11-25)20(26)24-19-9-23-8-12-4-2-3-5-14(12)19/h2-9,16H,10-11H2,1H3,(H,24,26).
What are the key properties of 6-chloro-7-fluoro-N-isoquinolin-4-yl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
6-chloro-7-fluoro-N-isoquinolin-4-yl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 433.89 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-N-isoquinolin-4-yl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 156906282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).