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

C25H29F3N2O5Si — CID 162545072

IUPAC5-[6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
SMILESC[Si](C)(C)c1ccc(NC(=O)C2c3ccc(OC(F)F)cc3CCN2C(=O)CCCC(=O)O)cc1F
InChIInChI=1S/C25H29F3N2O5Si/c1-36(2,3)20-10-7-16(14-19(20)26)29-24(34)23-18-9-8-17(35-25(27)28)13-15(18)11-12-30(23)21(31)5-4-6-22(32)33/h7-10,13-14,23,25H,4-6,11-12H2,1-3H3,(H,29,34)(H,32,33)
InChIKeyVQGKVLQFWLBGNW-UHFFFAOYSA-N
MW522.60 g/mol
LogP4.29
Rot. Bonds9

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

5-[6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid (PubChem CID 162545072) has the molecular formula C25H29F3N2O5Si and a molecular weight of 522.60 g/mol. Its IUPAC name is 5-[6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
PubChem CID162545072
Molecular FormulaC25H29F3N2O5Si
Molecular Weight522.60 g/mol
Exact Mass522.18
IUPAC Name5-[6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
SMILESC[Si](C)(C)c1ccc(NC(=O)C2c3ccc(OC(F)F)cc3CCN2C(=O)CCCC(=O)O)cc1F
InChIInChI=1S/C25H29F3N2O5Si/c1-36(2,3)20-10-7-16(14-19(20)26)29-24(34)23-18-9-8-17(35-25(27)28)13-15(18)11-12-30(23)21(31)5-4-6-22(32)33/h7-10,13-14,23,25H,4-6,11-12H2,1-3H3,(H,29,34)(H,32,33)
InChIKeyVQGKVLQFWLBGNW-UHFFFAOYSA-N
XLogP4.29
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.29
H-Bond Donors ≤ 52
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-[6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid (CID 162545072) is 5-[6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid is C[Si](C)(C)c1ccc(NC(=O)C2c3ccc(OC(F)F)cc3CCN2C(=O)CCCC(=O)O)cc1F.
What is the InChIKey of 5-[6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
The InChIKey is VQGKVLQFWLBGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O5Si/c1-36(2,3)20-10-7-16(14-19(20)26)29-24(34)23-18-9-8-17(35-25(27)28)13-15(18)11-12-30(23)21(31)5-4-6-22(32)33/h7-10,13-14,23,25H,4-6,11-12H2,1-3H3,(H,29,34)(H,32,33).
What are the key properties of 5-[6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
5-[6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid has a molecular weight of 522.60 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 162545072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).