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

C25H28F2N2O6Si — CID 140774066

IUPAC5-[(6R)-6-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid
SMILESC[Si](C)(C)c1c(F)cc(NC(=O)[C@H]2c3ccc4c(c3CCN2C(=O)CCCC(=O)O)OCO4)cc1F
InChIInChI=1S/C25H28F2N2O6Si/c1-36(2,3)24-17(26)11-14(12-18(24)27)28-25(33)22-15-7-8-19-23(35-13-34-19)16(15)9-10-29(22)20(30)5-4-6-21(31)32/h7-8,11-12,22H,4-6,9-10,13H2,1-3H3,(H,28,33)(H,31,32)/t22-/m1/s1
InChIKeyNETICODWRBJGEA-JOCHJYFZSA-N
MW518.59 g/mol
LogP3.56
Rot. Bonds7

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

5-[(6R)-6-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid (PubChem CID 140774066) has the molecular formula C25H28F2N2O6Si and a molecular weight of 518.59 g/mol. Its IUPAC name is 5-[(6R)-6-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(6R)-6-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid
PubChem CID140774066
Molecular FormulaC25H28F2N2O6Si
Molecular Weight518.59 g/mol
Exact Mass518.17
IUPAC Name5-[(6R)-6-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid
SMILESC[Si](C)(C)c1c(F)cc(NC(=O)[C@H]2c3ccc4c(c3CCN2C(=O)CCCC(=O)O)OCO4)cc1F
InChIInChI=1S/C25H28F2N2O6Si/c1-36(2,3)24-17(26)11-14(12-18(24)27)28-25(33)22-15-7-8-19-23(35-13-34-19)16(15)9-10-29(22)20(30)5-4-6-21(31)32/h7-8,11-12,22H,4-6,9-10,13H2,1-3H3,(H,28,33)(H,31,32)/t22-/m1/s1
InChIKeyNETICODWRBJGEA-JOCHJYFZSA-N
XLogP3.56
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 53.56
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-[(6R)-6-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(6R)-6-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid (CID 140774066) is 5-[(6R)-6-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-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-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(6R)-6-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid is C[Si](C)(C)c1c(F)cc(NC(=O)[C@H]2c3ccc4c(c3CCN2C(=O)CCCC(=O)O)OCO4)cc1F.
What is the InChIKey of 5-[(6R)-6-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid?
The InChIKey is NETICODWRBJGEA-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28F2N2O6Si/c1-36(2,3)24-17(26)11-14(12-18(24)27)28-25(33)22-15-7-8-19-23(35-13-34-19)16(15)9-10-29(22)20(30)5-4-6-21(31)32/h7-8,11-12,22H,4-6,9-10,13H2,1-3H3,(H,28,33)(H,31,32)/t22-/m1/s1.
What are the key properties of 5-[(6R)-6-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid?
5-[(6R)-6-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid has a molecular weight of 518.59 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6R)-6-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinolin-7-yl]-5-oxopentanoic acid is sourced from PubChem (CID 140774066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).