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

C27H32F2N2O6Si — CID 140774021

IUPAC5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-(oxetan-3-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
SMILESC[Si](C)(C)c1c(F)cc(NC(=O)[C@H]2c3ccc(OC4COC4)cc3CCN2C(=O)CCCC(=O)O)cc1F
InChIInChI=1S/C27H32F2N2O6Si/c1-38(2,3)26-21(28)12-17(13-22(26)29)30-27(35)25-20-8-7-18(37-19-14-36-15-19)11-16(20)9-10-31(25)23(32)5-4-6-24(33)34/h7-8,11-13,19,25H,4-6,9-10,14-15H2,1-3H3,(H,30,35)(H,33,34)/t25-/m1/s1
InChIKeyWTEZTZQDZJJSQE-RUZDIDTESA-N
MW546.64 g/mol
LogP3.61
Rot. Bonds9

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

5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-(oxetan-3-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid (PubChem CID 140774021) has the molecular formula C27H32F2N2O6Si and a molecular weight of 546.64 g/mol. Its IUPAC name is 5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-(oxetan-3-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-(oxetan-3-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
PubChem CID140774021
Molecular FormulaC27H32F2N2O6Si
Molecular Weight546.64 g/mol
Exact Mass546.20
IUPAC Name5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-(oxetan-3-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
SMILESC[Si](C)(C)c1c(F)cc(NC(=O)[C@H]2c3ccc(OC4COC4)cc3CCN2C(=O)CCCC(=O)O)cc1F
InChIInChI=1S/C27H32F2N2O6Si/c1-38(2,3)26-21(28)12-17(13-22(26)29)30-27(35)25-20-8-7-18(37-19-14-36-15-19)11-16(20)9-10-31(25)23(32)5-4-6-24(33)34/h7-8,11-13,19,25H,4-6,9-10,14-15H2,1-3H3,(H,30,35)(H,33,34)/t25-/m1/s1
InChIKeyWTEZTZQDZJJSQE-RUZDIDTESA-N
XLogP3.61
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.64
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-(oxetan-3-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-(oxetan-3-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid (CID 140774021) is 5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-(oxetan-3-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-(oxetan-3-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-(oxetan-3-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid is C[Si](C)(C)c1c(F)cc(NC(=O)[C@H]2c3ccc(OC4COC4)cc3CCN2C(=O)CCCC(=O)O)cc1F.
What is the InChIKey of 5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-(oxetan-3-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
The InChIKey is WTEZTZQDZJJSQE-RUZDIDTESA-N. The full InChI is InChI=1S/C27H32F2N2O6Si/c1-38(2,3)26-21(28)12-17(13-22(26)29)30-27(35)25-20-8-7-18(37-19-14-36-15-19)11-16(20)9-10-31(25)23(32)5-4-6-24(33)34/h7-8,11-13,19,25H,4-6,9-10,14-15H2,1-3H3,(H,30,35)(H,33,34)/t25-/m1/s1.
What are the key properties of 5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-(oxetan-3-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-(oxetan-3-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid has a molecular weight of 546.64 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-(oxetan-3-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 140774021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).