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

C26H32F2N2O5Si — CID 140774123

IUPAC6-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid
SMILESCOc1ccc2c(c1)CCN(C(=O)CCCCC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIInChI=1S/C26H32F2N2O5Si/c1-35-18-9-10-19-16(13-18)11-12-30(22(31)7-5-6-8-23(32)33)24(19)26(34)29-17-14-20(27)25(21(28)15-17)36(2,3)4/h9-10,13-15,24H,5-8,11-12H2,1-4H3,(H,29,34)(H,32,33)/t24-/m1/s1
InChIKeyUHEHOIAFZLHAJN-XMMPIXPASA-N
MW518.63 g/mol
LogP4.23
Rot. Bonds9

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

6-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid (PubChem CID 140774123) has the molecular formula C26H32F2N2O5Si and a molecular weight of 518.63 g/mol. Its IUPAC name is 6-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid
PubChem CID140774123
Molecular FormulaC26H32F2N2O5Si
Molecular Weight518.63 g/mol
Exact Mass518.20
IUPAC Name6-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid
SMILESCOc1ccc2c(c1)CCN(C(=O)CCCCC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIInChI=1S/C26H32F2N2O5Si/c1-35-18-9-10-19-16(13-18)11-12-30(22(31)7-5-6-8-23(32)33)24(19)26(34)29-17-14-20(27)25(21(28)15-17)36(2,3)4/h9-10,13-15,24H,5-8,11-12H2,1-4H3,(H,29,34)(H,32,33)/t24-/m1/s1
InChIKeyUHEHOIAFZLHAJN-XMMPIXPASA-N
XLogP4.23
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid?
The IUPAC name of 6-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid (CID 140774123) is 6-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid?
The canonical SMILES for 6-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid is COc1ccc2c(c1)CCN(C(=O)CCCCC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1.
What is the InChIKey of 6-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid?
The InChIKey is UHEHOIAFZLHAJN-XMMPIXPASA-N. The full InChI is InChI=1S/C26H32F2N2O5Si/c1-35-18-9-10-19-16(13-18)11-12-30(22(31)7-5-6-8-23(32)33)24(19)26(34)29-17-14-20(27)25(21(28)15-17)36(2,3)4/h9-10,13-15,24H,5-8,11-12H2,1-4H3,(H,29,34)(H,32,33)/t24-/m1/s1.
What are the key properties of 6-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid?
6-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid has a molecular weight of 518.63 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid is sourced from PubChem (CID 140774123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).