5-[(1R)-6-(difluoromethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid

C26H29F4NO5Si — CID 152869172

IUPAC5-[(1R)-6-(difluoromethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
SMILESC[Si](C)(C)c1c(F)cc(CC(=O)[C@H]2c3ccc(OC(F)F)cc3CCN2C(=O)CCCC(=O)O)cc1F
InChIInChI=1S/C26H29F4NO5Si/c1-37(2,3)25-19(27)11-15(12-20(25)28)13-21(32)24-18-8-7-17(36-26(29)30)14-16(18)9-10-31(24)22(33)5-4-6-23(34)35/h7-8,11-12,14,24,26H,4-6,9-10,13H2,1-3H3,(H,34,35)/t24-/m1/s1
InChIKeyTZBGFZDOUDANEI-XMMPIXPASA-N
MW539.60 g/mol
LogP4.60
Rot. Bonds10

About 5-[(1R)-6-(difluoromethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid

5-[(1R)-6-(difluoromethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid (PubChem CID 152869172) has the molecular formula C26H29F4NO5Si and a molecular weight of 539.60 g/mol. Its IUPAC name is 5-[(1R)-6-(difluoromethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(1R)-6-(difluoromethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
PubChem CID152869172
Molecular FormulaC26H29F4NO5Si
Molecular Weight539.60 g/mol
Exact Mass539.18
IUPAC Name5-[(1R)-6-(difluoromethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
SMILESC[Si](C)(C)c1c(F)cc(CC(=O)[C@H]2c3ccc(OC(F)F)cc3CCN2C(=O)CCCC(=O)O)cc1F
InChIInChI=1S/C26H29F4NO5Si/c1-37(2,3)25-19(27)11-15(12-20(25)28)13-21(32)24-18-8-7-17(36-26(29)30)14-16(18)9-10-31(24)22(33)5-4-6-23(34)35/h7-8,11-12,14,24,26H,4-6,9-10,13H2,1-3H3,(H,34,35)/t24-/m1/s1
InChIKeyTZBGFZDOUDANEI-XMMPIXPASA-N
XLogP4.60
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-6-(difluoromethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(1R)-6-(difluoromethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid (CID 152869172) is 5-[(1R)-6-(difluoromethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(1R)-6-(difluoromethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(1R)-6-(difluoromethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid is C[Si](C)(C)c1c(F)cc(CC(=O)[C@H]2c3ccc(OC(F)F)cc3CCN2C(=O)CCCC(=O)O)cc1F.
What is the InChIKey of 5-[(1R)-6-(difluoromethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
The InChIKey is TZBGFZDOUDANEI-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29F4NO5Si/c1-37(2,3)25-19(27)11-15(12-20(25)28)13-21(32)24-18-8-7-17(36-26(29)30)14-16(18)9-10-31(24)22(33)5-4-6-23(34)35/h7-8,11-12,14,24,26H,4-6,9-10,13H2,1-3H3,(H,34,35)/t24-/m1/s1.
What are the key properties of 5-[(1R)-6-(difluoromethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
5-[(1R)-6-(difluoromethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid has a molecular weight of 539.60 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-6-(difluoromethoxy)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 152869172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).