methyl 3-[4-[6-ethynyl-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]propanoate

C26H28F3NO2 — CID 135134300

IUPACmethyl 3-[4-[6-ethynyl-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]propanoate
SMILESC#Cc1ccc2c(c1)CC(C)N(CC(C)(C)F)C2c1c(F)cc(CCC(=O)OC)cc1F
InChIInChI=1S/C26H28F3NO2/c1-6-17-7-9-20-19(12-17)11-16(2)30(15-26(3,4)29)25(20)24-21(27)13-18(14-22(24)28)8-10-23(31)32-5/h1,7,9,12-14,16,25H,8,10-11,15H2,2-5H3
InChIKeyYLMBXAVZHSTHOF-UHFFFAOYSA-N
MW443.51 g/mol
LogP5.14
Rot. Bonds6

About methyl 3-[4-[6-ethynyl-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]propanoate

methyl 3-[4-[6-ethynyl-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]propanoate (PubChem CID 135134300) has the molecular formula C26H28F3NO2 and a molecular weight of 443.51 g/mol. Its IUPAC name is methyl 3-[4-[6-ethynyl-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[6-ethynyl-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]propanoate
PubChem CID135134300
Molecular FormulaC26H28F3NO2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Namemethyl 3-[4-[6-ethynyl-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]propanoate
SMILESC#Cc1ccc2c(c1)CC(C)N(CC(C)(C)F)C2c1c(F)cc(CCC(=O)OC)cc1F
InChIInChI=1S/C26H28F3NO2/c1-6-17-7-9-20-19(12-17)11-16(2)30(15-26(3,4)29)25(20)24-21(27)13-18(14-22(24)28)8-10-23(31)32-5/h1,7,9,12-14,16,25H,8,10-11,15H2,2-5H3
InChIKeyYLMBXAVZHSTHOF-UHFFFAOYSA-N
XLogP5.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[6-ethynyl-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]propanoate?
The IUPAC name of methyl 3-[4-[6-ethynyl-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]propanoate (CID 135134300) is methyl 3-[4-[6-ethynyl-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[6-ethynyl-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]propanoate?
The canonical SMILES for methyl 3-[4-[6-ethynyl-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]propanoate is C#Cc1ccc2c(c1)CC(C)N(CC(C)(C)F)C2c1c(F)cc(CCC(=O)OC)cc1F.
What is the InChIKey of methyl 3-[4-[6-ethynyl-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]propanoate?
The InChIKey is YLMBXAVZHSTHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO2/c1-6-17-7-9-20-19(12-17)11-16(2)30(15-26(3,4)29)25(20)24-21(27)13-18(14-22(24)28)8-10-23(31)32-5/h1,7,9,12-14,16,25H,8,10-11,15H2,2-5H3.
What are the key properties of methyl 3-[4-[6-ethynyl-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]propanoate?
methyl 3-[4-[6-ethynyl-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]propanoate has a molecular weight of 443.51 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[6-ethynyl-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]propanoate is sourced from PubChem (CID 135134300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).