3-[(1S,2S)-1-(3,4-difluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol chloride

C21H26ClF2NO3 — CID 11037072

IUPAC3-[(1S,2S)-1-(3,4-difluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol chloride
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(F)c(F)c1)[N@+](C)(CCCO)CC2.[Cl-]
InChIInChI=1S/C21H26F2NO3.ClH/c1-24(8-4-10-25)9-7-14-12-19(26-2)20(27-3)13-16(14)21(24)15-5-6-17(22)18(23)11-15;/h5-6,11-13,21,25H,4,7-10H2,1-3H3;1H/q+1;/p-1/t21-,24+;/m0./s1
InChIKeyOYZJZKMMIWEZOR-NXCGSPNESA-M
MW413.89 g/mol
LogP0.46
Rot. Bonds6

About 3-[(1S,2S)-1-(3,4-difluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol chloride

3-[(1S,2S)-1-(3,4-difluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol chloride (PubChem CID 11037072) has the molecular formula C21H26ClF2NO3 and a molecular weight of 413.89 g/mol. Its IUPAC name is 3-[(1S,2S)-1-(3,4-difluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol chloride.

Molecular Properties

Compound Name3-[(1S,2S)-1-(3,4-difluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol chloride
PubChem CID11037072
Molecular FormulaC21H26ClF2NO3
Molecular Weight413.89 g/mol
Exact Mass413.16
IUPAC Name3-[(1S,2S)-1-(3,4-difluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol chloride
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(F)c(F)c1)[N@+](C)(CCCO)CC2.[Cl-]
InChIInChI=1S/C21H26F2NO3.ClH/c1-24(8-4-10-25)9-7-14-12-19(26-2)20(27-3)13-16(14)21(24)15-5-6-17(22)18(23)11-15;/h5-6,11-13,21,25H,4,7-10H2,1-3H3;1H/q+1;/p-1/t21-,24+;/m0./s1
InChIKeyOYZJZKMMIWEZOR-NXCGSPNESA-M
XLogP0.46
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-(3,4-difluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol chloride?
The IUPAC name of 3-[(1S,2S)-1-(3,4-difluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol chloride (CID 11037072) is 3-[(1S,2S)-1-(3,4-difluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol chloride.
What is the SMILES notation for 3-[(1S,2S)-1-(3,4-difluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol chloride?
The canonical SMILES for 3-[(1S,2S)-1-(3,4-difluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol chloride is COc1cc2c(cc1OC)[C@H](c1ccc(F)c(F)c1)[N@+](C)(CCCO)CC2.[Cl-].
What is the InChIKey of 3-[(1S,2S)-1-(3,4-difluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol chloride?
The InChIKey is OYZJZKMMIWEZOR-NXCGSPNESA-M. The full InChI is InChI=1S/C21H26F2NO3.ClH/c1-24(8-4-10-25)9-7-14-12-19(26-2)20(27-3)13-16(14)21(24)15-5-6-17(22)18(23)11-15;/h5-6,11-13,21,25H,4,7-10H2,1-3H3;1H/q+1;/p-1/t21-,24+;/m0./s1.
What are the key properties of 3-[(1S,2S)-1-(3,4-difluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol chloride?
3-[(1S,2S)-1-(3,4-difluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol chloride has a molecular weight of 413.89 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-1-(3,4-difluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol chloride is sourced from PubChem (CID 11037072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).