methyl 2-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]cyclohexane-1-carboxylate

C18H24FNO4S — CID 136540544

IUPACmethyl 2-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1S(=O)(=O)N1CCc2cc(F)cc(C)c2C1
InChIInChI=1S/C18H24FNO4S/c1-12-9-14(19)10-13-7-8-20(11-16(12)13)25(22,23)17-6-4-3-5-15(17)18(21)24-2/h9-10,15,17H,3-8,11H2,1-2H3
InChIKeyAYOKCMAFKBIUEN-UHFFFAOYSA-N
MW369.46 g/mol
LogP2.55
Rot. Bonds3

About methyl 2-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]cyclohexane-1-carboxylate

methyl 2-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]cyclohexane-1-carboxylate (PubChem CID 136540544) has the molecular formula C18H24FNO4S and a molecular weight of 369.46 g/mol. Its IUPAC name is methyl 2-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]cyclohexane-1-carboxylate
PubChem CID136540544
Molecular FormulaC18H24FNO4S
Molecular Weight369.46 g/mol
Exact Mass369.14
IUPAC Namemethyl 2-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1S(=O)(=O)N1CCc2cc(F)cc(C)c2C1
InChIInChI=1S/C18H24FNO4S/c1-12-9-14(19)10-13-7-8-20(11-16(12)13)25(22,23)17-6-4-3-5-15(17)18(21)24-2/h9-10,15,17H,3-8,11H2,1-2H3
InChIKeyAYOKCMAFKBIUEN-UHFFFAOYSA-N
XLogP2.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]cyclohexane-1-carboxylate (CID 136540544) is methyl 2-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]cyclohexane-1-carboxylate is COC(=O)C1CCCCC1S(=O)(=O)N1CCc2cc(F)cc(C)c2C1.
What is the InChIKey of methyl 2-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]cyclohexane-1-carboxylate?
The InChIKey is AYOKCMAFKBIUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO4S/c1-12-9-14(19)10-13-7-8-20(11-16(12)13)25(22,23)17-6-4-3-5-15(17)18(21)24-2/h9-10,15,17H,3-8,11H2,1-2H3.
What are the key properties of methyl 2-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]cyclohexane-1-carboxylate?
methyl 2-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]cyclohexane-1-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 136540544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).