5-[(6R)-6-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid

C26H29F2NO6Si — CID 158128550

IUPAC5-[(6R)-6-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid
SMILESC[Si](C)(C)c1c(F)cc(CC(=O)[C@H]2c3ccc4c(c3CCN2C(=O)CCCC(=O)O)OCO4)cc1F
InChIInChI=1S/C26H29F2NO6Si/c1-36(2,3)26-18(27)11-15(12-19(26)28)13-20(30)24-16-7-8-21-25(35-14-34-21)17(16)9-10-29(24)22(31)5-4-6-23(32)33/h7-8,11-12,24H,4-6,9-10,13-14H2,1-3H3,(H,32,33)/t24-/m1/s1
InChIKeyFSMFEEKFWHEXKY-XMMPIXPASA-N
MW517.60 g/mol
LogP3.73
Rot. Bonds8

About 5-[(6R)-6-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid

5-[(6R)-6-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid (PubChem CID 158128550) has the molecular formula C26H29F2NO6Si and a molecular weight of 517.60 g/mol. Its IUPAC name is 5-[(6R)-6-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(6R)-6-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid
PubChem CID158128550
Molecular FormulaC26H29F2NO6Si
Molecular Weight517.60 g/mol
Exact Mass517.17
IUPAC Name5-[(6R)-6-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid
SMILESC[Si](C)(C)c1c(F)cc(CC(=O)[C@H]2c3ccc4c(c3CCN2C(=O)CCCC(=O)O)OCO4)cc1F
InChIInChI=1S/C26H29F2NO6Si/c1-36(2,3)26-18(27)11-15(12-19(26)28)13-20(30)24-16-7-8-21-25(35-14-34-21)17(16)9-10-29(24)22(31)5-4-6-23(32)33/h7-8,11-12,24H,4-6,9-10,13-14H2,1-3H3,(H,32,33)/t24-/m1/s1
InChIKeyFSMFEEKFWHEXKY-XMMPIXPASA-N
XLogP3.73
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 53.73
H-Bond Donors ≤ 51
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-[(6R)-6-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(6R)-6-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid (CID 158128550) is 5-[(6R)-6-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(6R)-6-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(6R)-6-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid is C[Si](C)(C)c1c(F)cc(CC(=O)[C@H]2c3ccc4c(c3CCN2C(=O)CCCC(=O)O)OCO4)cc1F.
What is the InChIKey of 5-[(6R)-6-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid?
The InChIKey is FSMFEEKFWHEXKY-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29F2NO6Si/c1-36(2,3)26-18(27)11-15(12-19(26)28)13-20(30)24-16-7-8-21-25(35-14-34-21)17(16)9-10-29(24)22(31)5-4-6-23(32)33/h7-8,11-12,24H,4-6,9-10,13-14H2,1-3H3,(H,32,33)/t24-/m1/s1.
What are the key properties of 5-[(6R)-6-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid?
5-[(6R)-6-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid has a molecular weight of 517.60 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6R)-6-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid is sourced from PubChem (CID 158128550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).