7-fluoro-1-methyl-N-(6-methylsulfonylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C16H17FN4O3S — CID 166280780

IUPAC7-fluoro-1-methyl-N-(6-methylsulfonylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC1c2cc(F)ccc2CCN1C(=O)Nc1ccc(S(C)(=O)=O)nn1
InChIInChI=1S/C16H17FN4O3S/c1-10-13-9-12(17)4-3-11(13)7-8-21(10)16(22)18-14-5-6-15(20-19-14)25(2,23)24/h3-6,9-10H,7-8H2,1-2H3,(H,18,19,22)
InChIKeyKMUZHIZWSCVMOT-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.17
Rot. Bonds2

About 7-fluoro-1-methyl-N-(6-methylsulfonylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

7-fluoro-1-methyl-N-(6-methylsulfonylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 166280780) has the molecular formula C16H17FN4O3S and a molecular weight of 364.40 g/mol. Its IUPAC name is 7-fluoro-1-methyl-N-(6-methylsulfonylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name7-fluoro-1-methyl-N-(6-methylsulfonylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID166280780
Molecular FormulaC16H17FN4O3S
Molecular Weight364.40 g/mol
Exact Mass364.10
IUPAC Name7-fluoro-1-methyl-N-(6-methylsulfonylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC1c2cc(F)ccc2CCN1C(=O)Nc1ccc(S(C)(=O)=O)nn1
InChIInChI=1S/C16H17FN4O3S/c1-10-13-9-12(17)4-3-11(13)7-8-21(10)16(22)18-14-5-6-15(20-19-14)25(2,23)24/h3-6,9-10H,7-8H2,1-2H3,(H,18,19,22)
InChIKeyKMUZHIZWSCVMOT-UHFFFAOYSA-N
XLogP2.17
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-methyl-N-(6-methylsulfonylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 7-fluoro-1-methyl-N-(6-methylsulfonylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 166280780) is 7-fluoro-1-methyl-N-(6-methylsulfonylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 7-fluoro-1-methyl-N-(6-methylsulfonylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 7-fluoro-1-methyl-N-(6-methylsulfonylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC1c2cc(F)ccc2CCN1C(=O)Nc1ccc(S(C)(=O)=O)nn1.
What is the InChIKey of 7-fluoro-1-methyl-N-(6-methylsulfonylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is KMUZHIZWSCVMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O3S/c1-10-13-9-12(17)4-3-11(13)7-8-21(10)16(22)18-14-5-6-15(20-19-14)25(2,23)24/h3-6,9-10H,7-8H2,1-2H3,(H,18,19,22).
What are the key properties of 7-fluoro-1-methyl-N-(6-methylsulfonylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
7-fluoro-1-methyl-N-(6-methylsulfonylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 364.40 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-methyl-N-(6-methylsulfonylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 166280780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).