N-(3,5-difluoro-4-trimethylsilylphenyl)-2,3,6,7,8,9-hexahydrofuro[2,3-f]isoquinoline-6-carboxamide

C21H24F2N2O2Si — CID 140774152

IUPACN-(3,5-difluoro-4-trimethylsilylphenyl)-2,3,6,7,8,9-hexahydrofuro[2,3-f]isoquinoline-6-carboxamide
SMILESC[Si](C)(C)c1c(F)cc(NC(=O)C2NCCc3c2ccc2c3OCC2)cc1F
InChIInChI=1S/C21H24F2N2O2Si/c1-28(2,3)20-16(22)10-13(11-17(20)23)25-21(26)18-14-5-4-12-7-9-27-19(12)15(14)6-8-24-18/h4-5,10-11,18,24H,6-9H2,1-3H3,(H,25,26)
InChIKeyBMDVQLCEBOVFNB-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.27
Rot. Bonds3

About N-(3,5-difluoro-4-trimethylsilylphenyl)-2,3,6,7,8,9-hexahydrofuro[2,3-f]isoquinoline-6-carboxamide

N-(3,5-difluoro-4-trimethylsilylphenyl)-2,3,6,7,8,9-hexahydrofuro[2,3-f]isoquinoline-6-carboxamide (PubChem CID 140774152) has the molecular formula C21H24F2N2O2Si and a molecular weight of 402.52 g/mol. Its IUPAC name is N-(3,5-difluoro-4-trimethylsilylphenyl)-2,3,6,7,8,9-hexahydrofuro[2,3-f]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluoro-4-trimethylsilylphenyl)-2,3,6,7,8,9-hexahydrofuro[2,3-f]isoquinoline-6-carboxamide
PubChem CID140774152
Molecular FormulaC21H24F2N2O2Si
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-(3,5-difluoro-4-trimethylsilylphenyl)-2,3,6,7,8,9-hexahydrofuro[2,3-f]isoquinoline-6-carboxamide
SMILESC[Si](C)(C)c1c(F)cc(NC(=O)C2NCCc3c2ccc2c3OCC2)cc1F
InChIInChI=1S/C21H24F2N2O2Si/c1-28(2,3)20-16(22)10-13(11-17(20)23)25-21(26)18-14-5-4-12-7-9-27-19(12)15(14)6-8-24-18/h4-5,10-11,18,24H,6-9H2,1-3H3,(H,25,26)
InChIKeyBMDVQLCEBOVFNB-UHFFFAOYSA-N
XLogP3.27
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
N-(3-fluoro-4-trimethylsilylphenyl)-2-methoxy-5,6,7,8-tetrahydro-1,6-naphthyridine-5-carboxamide
CID 140774100
(5R)-N-[4-[ethyl(dimethyl)silyl]-3,5-difluorophenyl]-2-(methoxymethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-5-carboxamide
CID 140897396
2-[1-[(6R)-6-[[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-3,6,8,9-tetrahydro-2H-furo[2,3-f]isoquinoline-7-carbonyl]azetidin-3-yl]acetic acid
CID 126615328
(1R)-N-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
CID 118622727
N-[3-fluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-6-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 166846831
(1R)-6-cyano-N-(3,5-difluoro-4-trimethylsilylphenyl)-2-pentanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 151573594
methyl N-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)carbamate
CID 175766387
N-(3-bromo-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 107583487
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
5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 140774194
N-(3-hydroxy-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 107701348

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-4-trimethylsilylphenyl)-2,3,6,7,8,9-hexahydrofuro[2,3-f]isoquinoline-6-carboxamide?
The IUPAC name of N-(3,5-difluoro-4-trimethylsilylphenyl)-2,3,6,7,8,9-hexahydrofuro[2,3-f]isoquinoline-6-carboxamide (CID 140774152) is N-(3,5-difluoro-4-trimethylsilylphenyl)-2,3,6,7,8,9-hexahydrofuro[2,3-f]isoquinoline-6-carboxamide.
What is the SMILES notation for N-(3,5-difluoro-4-trimethylsilylphenyl)-2,3,6,7,8,9-hexahydrofuro[2,3-f]isoquinoline-6-carboxamide?
The canonical SMILES for N-(3,5-difluoro-4-trimethylsilylphenyl)-2,3,6,7,8,9-hexahydrofuro[2,3-f]isoquinoline-6-carboxamide is C[Si](C)(C)c1c(F)cc(NC(=O)C2NCCc3c2ccc2c3OCC2)cc1F.
What is the InChIKey of N-(3,5-difluoro-4-trimethylsilylphenyl)-2,3,6,7,8,9-hexahydrofuro[2,3-f]isoquinoline-6-carboxamide?
The InChIKey is BMDVQLCEBOVFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O2Si/c1-28(2,3)20-16(22)10-13(11-17(20)23)25-21(26)18-14-5-4-12-7-9-27-19(12)15(14)6-8-24-18/h4-5,10-11,18,24H,6-9H2,1-3H3,(H,25,26).
What are the key properties of N-(3,5-difluoro-4-trimethylsilylphenyl)-2,3,6,7,8,9-hexahydrofuro[2,3-f]isoquinoline-6-carboxamide?
N-(3,5-difluoro-4-trimethylsilylphenyl)-2,3,6,7,8,9-hexahydrofuro[2,3-f]isoquinoline-6-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-4-trimethylsilylphenyl)-2,3,6,7,8,9-hexahydrofuro[2,3-f]isoquinoline-6-carboxamide is sourced from PubChem (CID 140774152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).