6-fluoro-8-methyl-2-[(6-methyl-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline

C16H17FN2O2S — CID 136540545

IUPAC6-fluoro-8-methyl-2-[(6-methyl-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CCc3cc(F)cc(C)c3C2)cn1
InChIInChI=1S/C16H17FN2O2S/c1-11-7-14(17)8-13-5-6-19(10-16(11)13)22(20,21)15-4-3-12(2)18-9-15/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyXGPKSEWRNTXELZ-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.58
Rot. Bonds2

About 6-fluoro-8-methyl-2-[(6-methyl-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline

6-fluoro-8-methyl-2-[(6-methyl-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 136540545) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is 6-fluoro-8-methyl-2-[(6-methyl-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-fluoro-8-methyl-2-[(6-methyl-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline
PubChem CID136540545
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Name6-fluoro-8-methyl-2-[(6-methyl-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CCc3cc(F)cc(C)c3C2)cn1
InChIInChI=1S/C16H17FN2O2S/c1-11-7-14(17)8-13-5-6-19(10-16(11)13)22(20,21)15-4-3-12(2)18-9-15/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyXGPKSEWRNTXELZ-UHFFFAOYSA-N
XLogP2.58
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-methyl-2-[(6-methyl-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-fluoro-8-methyl-2-[(6-methyl-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline (CID 136540545) is 6-fluoro-8-methyl-2-[(6-methyl-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-fluoro-8-methyl-2-[(6-methyl-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-fluoro-8-methyl-2-[(6-methyl-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline is Cc1ccc(S(=O)(=O)N2CCc3cc(F)cc(C)c3C2)cn1.
What is the InChIKey of 6-fluoro-8-methyl-2-[(6-methyl-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is XGPKSEWRNTXELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c1-11-7-14(17)8-13-5-6-19(10-16(11)13)22(20,21)15-4-3-12(2)18-9-15/h3-4,7-9H,5-6,10H2,1-2H3.
What are the key properties of 6-fluoro-8-methyl-2-[(6-methyl-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline?
6-fluoro-8-methyl-2-[(6-methyl-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 320.39 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-methyl-2-[(6-methyl-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 136540545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).