methyl 2-[2-(8-fluoroquinolin-5-yl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C23H23FN2O6S — CID 43074746

IUPACmethyl 2-[2-(8-fluoroquinolin-5-yl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)CC1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc(F)c2ncccc12
InChIInChI=1S/C23H23FN2O6S/c1-30-19-11-14-8-10-26(18(13-22(27)32-3)16(14)12-20(19)31-2)33(28,29)21-7-6-17(24)23-15(21)5-4-9-25-23/h4-7,9,11-12,18H,8,10,13H2,1-3H3
InChIKeyYEHAVOSZRFTFLE-UHFFFAOYSA-N
MW474.51 g/mol
LogP3.24
Rot. Bonds6

About methyl 2-[2-(8-fluoroquinolin-5-yl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[2-(8-fluoroquinolin-5-yl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 43074746) has the molecular formula C23H23FN2O6S and a molecular weight of 474.51 g/mol. Its IUPAC name is methyl 2-[2-(8-fluoroquinolin-5-yl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(8-fluoroquinolin-5-yl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID43074746
Molecular FormulaC23H23FN2O6S
Molecular Weight474.51 g/mol
Exact Mass474.13
IUPAC Namemethyl 2-[2-(8-fluoroquinolin-5-yl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)CC1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc(F)c2ncccc12
InChIInChI=1S/C23H23FN2O6S/c1-30-19-11-14-8-10-26(18(13-22(27)32-3)16(14)12-20(19)31-2)33(28,29)21-7-6-17(24)23-15(21)5-4-9-25-23/h4-7,9,11-12,18H,8,10,13H2,1-3H3
InChIKeyYEHAVOSZRFTFLE-UHFFFAOYSA-N
XLogP3.24
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-(8-fluoroquinolin-5-yl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[(1R)-2-(2-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220373
methyl 2-[(1S)-2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942448
methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46274604
methyl 2-[2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42999413
methyl 2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42999002
methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 7063225
methyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92705043
methyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942459
methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220387
methyl 2-[(1S)-2-(2,3-dihydro-1H-inden-5-ylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942462
methyl 2-[6,7-dimethoxy-2-[3-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55544764
methyl 2-[(1R)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 98211269

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(8-fluoroquinolin-5-yl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[2-(8-fluoroquinolin-5-yl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 43074746) is methyl 2-[2-(8-fluoroquinolin-5-yl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-(8-fluoroquinolin-5-yl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[2-(8-fluoroquinolin-5-yl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC(=O)CC1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc(F)c2ncccc12.
What is the InChIKey of methyl 2-[2-(8-fluoroquinolin-5-yl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is YEHAVOSZRFTFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O6S/c1-30-19-11-14-8-10-26(18(13-22(27)32-3)16(14)12-20(19)31-2)33(28,29)21-7-6-17(24)23-15(21)5-4-9-25-23/h4-7,9,11-12,18H,8,10,13H2,1-3H3.
What are the key properties of methyl 2-[2-(8-fluoroquinolin-5-yl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[2-(8-fluoroquinolin-5-yl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 474.51 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(8-fluoroquinolin-5-yl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 43074746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).