2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(1,1-difluoroethyl)-5-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(thiophen-2-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C95H106F10N4O20S — CID 91257442

IUPAC2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(1,1-difluoroethyl)-5-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(thiophen-2-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1c2ccc(OCc3c(F)cccc3C(F)(F)F)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cc(C(C)(F)F)ccc3F)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cc(F)cc(C(C)(F)F)c3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cccs3)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/2C25H28F3NO5.C24H25F4NO5.C21H25NO5S/c1-24(2,3)34-23(31)29-11-10-15-13-18(7-8-19(15)21(29)22(30)32-5)33-14-16-12-17(25(4,27)28)6-9-20(16)26;1-24(2,3)34-23(31)29-9-8-16-12-19(6-7-20(16)21(29)22(30)32-5)33-14-15-10-17(25(4,27)28)13-18(26)11-15;1-23(2,3)34-22(31)29-11-10-14-12-15(8-9-16(14)20(29)21(30)32-4)33-13-17-18(24(26,27)28)6-5-7-19(17)25;1-21(2,3)27-20(24)22-10-9-14-12-15(26-13-16-6-5-11-28-16)7-8-17(14)18(22)19(23)25-4/h6-9,12-13,21H,10-11,14H2,1-5H3;6-7,10-13,21H,8-9,14H2,1-5H3;5-9,12,20H,10-11,13H2,1-4H3;5-8,11-12,18H,9-10,13H2,1-4H3/t2*21-;20-;18-/m1111/s1
InChIKeyBXTVJQYIQBCOPD-ARTDMXFFSA-N
MW1845.95 g/mol
LogP20.81
Rot. Bonds18

About 2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(1,1-difluoroethyl)-5-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(thiophen-2-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(1,1-difluoroethyl)-5-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(thiophen-2-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 91257442) has the molecular formula C95H106F10N4O20S and a molecular weight of 1845.95 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(1,1-difluoroethyl)-5-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(thiophen-2-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(1,1-difluoroethyl)-5-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(thiophen-2-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
PubChem CID91257442
Molecular FormulaC95H106F10N4O20S
Molecular Weight1845.95 g/mol
Exact Mass1844.70
IUPAC Name2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(1,1-difluoroethyl)-5-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(thiophen-2-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1c2ccc(OCc3c(F)cccc3C(F)(F)F)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cc(C(C)(F)F)ccc3F)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cc(F)cc(C(C)(F)F)c3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cccs3)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/2C25H28F3NO5.C24H25F4NO5.C21H25NO5S/c1-24(2,3)34-23(31)29-11-10-15-13-18(7-8-19(15)21(29)22(30)32-5)33-14-16-12-17(25(4,27)28)6-9-20(16)26;1-24(2,3)34-23(31)29-9-8-16-12-19(6-7-20(16)21(29)22(30)32-5)33-14-15-10-17(25(4,27)28)13-18(26)11-15;1-23(2,3)34-22(31)29-11-10-14-12-15(8-9-16(14)20(29)21(30)32-4)33-13-17-18(24(26,27)28)6-5-7-19(17)25;1-21(2,3)27-20(24)22-10-9-14-12-15(26-13-16-6-5-11-28-16)7-8-17(14)18(22)19(23)25-4/h6-9,12-13,21H,10-11,14H2,1-5H3;6-7,10-13,21H,8-9,14H2,1-5H3;5-9,12,20H,10-11,13H2,1-4H3;5-8,11-12,18H,9-10,13H2,1-4H3/t2*21-;20-;18-/m1111/s1
InChIKeyBXTVJQYIQBCOPD-ARTDMXFFSA-N
XLogP20.81
TPSA260.28 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001845.95
LogP ≤ 520.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(1,1-difluoroethyl)-5-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(thiophen-2-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate with MolForge

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Related Compounds

2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 90832400
2-O-tert-butyl 1-O-methyl (1R)-6-[(2-chloro-4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(cyclopenta-1,4-dien-1-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(1,1-difluoroethyl)-5-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(thiophen-2-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 161620255
2-O-tert-butyl 1-O-methyl (1R)-6-(thiophen-2-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 16221928
2-O-tert-butyl 1-O-methyl (1R)-6-(thiophen-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 16222035
2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-fluoro-4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-fluoro-5-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 91497463

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(1,1-difluoroethyl)-5-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(thiophen-2-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(1,1-difluoroethyl)-5-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(thiophen-2-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 91257442) is 2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(1,1-difluoroethyl)-5-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(thiophen-2-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(1,1-difluoroethyl)-5-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(thiophen-2-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(1,1-difluoroethyl)-5-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(thiophen-2-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is COC(=O)[C@H]1c2ccc(OCc3c(F)cccc3C(F)(F)F)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cc(C(C)(F)F)ccc3F)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cc(F)cc(C(C)(F)F)c3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cccs3)cc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(1,1-difluoroethyl)-5-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(thiophen-2-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The InChIKey is BXTVJQYIQBCOPD-ARTDMXFFSA-N. The full InChI is InChI=1S/2C25H28F3NO5.C24H25F4NO5.C21H25NO5S/c1-24(2,3)34-23(31)29-11-10-15-13-18(7-8-19(15)21(29)22(30)32-5)33-14-16-12-17(25(4,27)28)6-9-20(16)26;1-24(2,3)34-23(31)29-9-8-16-12-19(6-7-20(16)21(29)22(30)32-5)33-14-15-10-17(25(4,27)28)13-18(26)11-15;1-23(2,3)34-22(31)29-11-10-14-12-15(8-9-16(14)20(29)21(30)32-4)33-13-17-18(24(26,27)28)6-5-7-19(17)25;1-21(2,3)27-20(24)22-10-9-14-12-15(26-13-16-6-5-11-28-16)7-8-17(14)18(22)19(23)25-4/h6-9,12-13,21H,10-11,14H2,1-5H3;6-7,10-13,21H,8-9,14H2,1-5H3;5-9,12,20H,10-11,13H2,1-4H3;5-8,11-12,18H,9-10,13H2,1-4H3/t2*21-;20-;18-/m1111/s1.
What are the key properties of 2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(1,1-difluoroethyl)-5-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(thiophen-2-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(1,1-difluoroethyl)-5-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(thiophen-2-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 1845.95 g/mol, XLogP of 20.81, 18 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(1,1-difluoroethyl)-5-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(thiophen-2-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 91257442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).