methyl 4-[(1R,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate

C20H21F2NO3 — CID 171719911

IUPACmethyl 4-[(1R,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2c3ccc(O)cc3C[C@@H](C)N2CC(F)F)cc1
InChIInChI=1S/C20H21F2NO3/c1-12-9-15-10-16(24)7-8-17(15)19(23(12)11-18(21)22)13-3-5-14(6-4-13)20(25)26-2/h3-8,10,12,18-19,24H,9,11H2,1-2H3/t12-,19-/m1/s1
InChIKeyCUXGBKFNHZQCKN-CWTRNNRKSA-N
MW361.39 g/mol
LogP3.78
Rot. Bonds4

About methyl 4-[(1R,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate

methyl 4-[(1R,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate (PubChem CID 171719911) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is methyl 4-[(1R,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate
PubChem CID171719911
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Namemethyl 4-[(1R,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2c3ccc(O)cc3C[C@@H](C)N2CC(F)F)cc1
InChIInChI=1S/C20H21F2NO3/c1-12-9-15-10-16(24)7-8-17(15)19(23(12)11-18(21)22)13-3-5-14(6-4-13)20(25)26-2/h3-8,10,12,18-19,24H,9,11H2,1-2H3/t12-,19-/m1/s1
InChIKeyCUXGBKFNHZQCKN-CWTRNNRKSA-N
XLogP3.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate?
The IUPAC name of methyl 4-[(1R,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate (CID 171719911) is methyl 4-[(1R,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(1R,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(1R,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate is COC(=O)c1ccc([C@@H]2c3ccc(O)cc3C[C@@H](C)N2CC(F)F)cc1.
What is the InChIKey of methyl 4-[(1R,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate?
The InChIKey is CUXGBKFNHZQCKN-CWTRNNRKSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-12-9-15-10-16(24)7-8-17(15)19(23(12)11-18(21)22)13-3-5-14(6-4-13)20(25)26-2/h3-8,10,12,18-19,24H,9,11H2,1-2H3/t12-,19-/m1/s1.
What are the key properties of methyl 4-[(1R,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate?
methyl 4-[(1R,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate has a molecular weight of 361.39 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate is sourced from PubChem (CID 171719911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).