5-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2,3,5,6,7,8-hexahydrofuro[2,3-g]isoquinolin-8-yl]-5-oxopentanoic acid

C26H30F2N2O5Si — CID 154406849

IUPAC5-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2,3,5,6,7,8-hexahydrofuro[2,3-g]isoquinolin-8-yl]-5-oxopentanoic acid
SMILESC[Si](C)(C)c1c(F)cc(NC(=O)[C@@H]2NCC(C(=O)CCCC(=O)O)c3cc4c(cc32)CCO4)cc1F
InChIInChI=1S/C26H30F2N2O5Si/c1-36(2,3)25-19(27)10-15(11-20(25)28)30-26(34)24-17-9-14-7-8-35-22(14)12-16(17)18(13-29-24)21(31)5-4-6-23(32)33/h9-12,18,24,29H,4-8,13H2,1-3H3,(H,30,34)(H,32,33)/t18?,24-/m1/s1
InChIKeyVGYGGVVFESXGPB-VCUSLETLSA-N
MW516.62 g/mol
LogP3.64
Rot. Bonds8

About 5-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2,3,5,6,7,8-hexahydrofuro[2,3-g]isoquinolin-8-yl]-5-oxopentanoic acid

5-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2,3,5,6,7,8-hexahydrofuro[2,3-g]isoquinolin-8-yl]-5-oxopentanoic acid (PubChem CID 154406849) has the molecular formula C26H30F2N2O5Si and a molecular weight of 516.62 g/mol. Its IUPAC name is 5-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2,3,5,6,7,8-hexahydrofuro[2,3-g]isoquinolin-8-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2,3,5,6,7,8-hexahydrofuro[2,3-g]isoquinolin-8-yl]-5-oxopentanoic acid
PubChem CID154406849
Molecular FormulaC26H30F2N2O5Si
Molecular Weight516.62 g/mol
Exact Mass516.19
IUPAC Name5-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2,3,5,6,7,8-hexahydrofuro[2,3-g]isoquinolin-8-yl]-5-oxopentanoic acid
SMILESC[Si](C)(C)c1c(F)cc(NC(=O)[C@@H]2NCC(C(=O)CCCC(=O)O)c3cc4c(cc32)CCO4)cc1F
InChIInChI=1S/C26H30F2N2O5Si/c1-36(2,3)25-19(27)10-15(11-20(25)28)30-26(34)24-17-9-14-7-8-35-22(14)12-16(17)18(13-29-24)21(31)5-4-6-23(32)33/h9-12,18,24,29H,4-8,13H2,1-3H3,(H,30,34)(H,32,33)/t18?,24-/m1/s1
InChIKeyVGYGGVVFESXGPB-VCUSLETLSA-N
XLogP3.64
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2,3,5,6,7,8-hexahydrofuro[2,3-g]isoquinolin-8-yl]-5-oxopentanoic acid with MolForge

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Related Compounds

N-(3,5-difluoro-4-trimethylsilylphenyl)-2,3,6,7,8,9-hexahydrofuro[2,3-f]isoquinoline-6-carboxamide
CID 140774152
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
4-[6-(2,2-difluoroethoxy)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
CID 162545075
4-(2,3-dihydro-1-benzofuran-5-ylamino)butanoic acid
CID 115218481
5-[(4R)-4-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-7-methoxy-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5-oxopentanoic acid
CID 154406847
(1R)-6-cyano-N-(3,5-difluoro-4-trimethylsilylphenyl)-2-pentanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 151573594
7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)heptanoic acid
CID 14234819
2-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 19098396
5-[(1R)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 140774188
5-[6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 162545072
7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)octanoic acid;hydrochloride
CID 70395700
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

Frequently Asked Questions

What is the IUPAC name of 5-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2,3,5,6,7,8-hexahydrofuro[2,3-g]isoquinolin-8-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2,3,5,6,7,8-hexahydrofuro[2,3-g]isoquinolin-8-yl]-5-oxopentanoic acid (CID 154406849) is 5-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2,3,5,6,7,8-hexahydrofuro[2,3-g]isoquinolin-8-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2,3,5,6,7,8-hexahydrofuro[2,3-g]isoquinolin-8-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2,3,5,6,7,8-hexahydrofuro[2,3-g]isoquinolin-8-yl]-5-oxopentanoic acid is C[Si](C)(C)c1c(F)cc(NC(=O)[C@@H]2NCC(C(=O)CCCC(=O)O)c3cc4c(cc32)CCO4)cc1F.
What is the InChIKey of 5-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2,3,5,6,7,8-hexahydrofuro[2,3-g]isoquinolin-8-yl]-5-oxopentanoic acid?
The InChIKey is VGYGGVVFESXGPB-VCUSLETLSA-N. The full InChI is InChI=1S/C26H30F2N2O5Si/c1-36(2,3)25-19(27)10-15(11-20(25)28)30-26(34)24-17-9-14-7-8-35-22(14)12-16(17)18(13-29-24)21(31)5-4-6-23(32)33/h9-12,18,24,29H,4-8,13H2,1-3H3,(H,30,34)(H,32,33)/t18?,24-/m1/s1.
What are the key properties of 5-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2,3,5,6,7,8-hexahydrofuro[2,3-g]isoquinolin-8-yl]-5-oxopentanoic acid?
5-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2,3,5,6,7,8-hexahydrofuro[2,3-g]isoquinolin-8-yl]-5-oxopentanoic acid has a molecular weight of 516.62 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2,3,5,6,7,8-hexahydrofuro[2,3-g]isoquinolin-8-yl]-5-oxopentanoic acid is sourced from PubChem (CID 154406849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).