1-[(2R,3R)-5-[2-[(1R,5S)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]acetyl]-2-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one

C26H26F2O3 — CID 158647944

IUPAC1-[(2R,3R)-5-[2-[(1R,5S)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]acetyl]-2-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one
SMILESCCC(=O)c1cc(C(=O)CC2[C@H]3CC(F)(F)C[C@@H]23)cc2c1O[C@H](C)[C@@H]2c1ccccc1
InChIInChI=1S/C26H26F2O3/c1-3-22(29)18-9-16(23(30)11-17-20-12-26(27,28)13-21(17)20)10-19-24(14(2)31-25(18)19)15-7-5-4-6-8-15/h4-10,14,17,20-21,24H,3,11-13H2,1-2H3/t14-,17?,20-,21+,24-/m1/s1
InChIKeyIBEVFTAEAYNKGX-PMPBGMSWSA-N
MW424.49 g/mol
LogP6.06
Rot. Bonds6

About 1-[(2R,3R)-5-[2-[(1R,5S)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]acetyl]-2-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one

1-[(2R,3R)-5-[2-[(1R,5S)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]acetyl]-2-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one (PubChem CID 158647944) has the molecular formula C26H26F2O3 and a molecular weight of 424.49 g/mol. Its IUPAC name is 1-[(2R,3R)-5-[2-[(1R,5S)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]acetyl]-2-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2R,3R)-5-[2-[(1R,5S)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]acetyl]-2-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one
PubChem CID158647944
Molecular FormulaC26H26F2O3
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name1-[(2R,3R)-5-[2-[(1R,5S)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]acetyl]-2-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one
SMILESCCC(=O)c1cc(C(=O)CC2[C@H]3CC(F)(F)C[C@@H]23)cc2c1O[C@H](C)[C@@H]2c1ccccc1
InChIInChI=1S/C26H26F2O3/c1-3-22(29)18-9-16(23(30)11-17-20-12-26(27,28)13-21(17)20)10-19-24(14(2)31-25(18)19)15-7-5-4-6-8-15/h4-10,14,17,20-21,24H,3,11-13H2,1-2H3/t14-,17?,20-,21+,24-/m1/s1
InChIKeyIBEVFTAEAYNKGX-PMPBGMSWSA-N
XLogP6.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,3R)-5-[2-[(1R,5S)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]acetyl]-2-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

5-(dimethylamino)-1-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]pentan-1-one
CID 160920074
(2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 145379696
1-[(2R,3R)-3-[3-(2-methoxyethoxy)phenyl]-2-methyl-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-2,3-dihydro-1-benzofuran-7-yl]propan-1-one
CID 159267683
tert-butyl 3,3-difluoro-4-[4-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]-4-oxobutyl]piperidine-1-carboxylate
CID 160601754
1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one
CID 152890874
1-[(2R,3R)-2-(fluoromethyl)-5-[2-[(1R,2R)-2-(2-hydroxyethyl)cyclopropyl]acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one
CID 158917074
1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]-4-hydroxybutan-1-one
CID 158768082
(2S,3S)-N-ethyl-2-(fluoromethyl)-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-3-phenyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 159997303
4-(3,3-difluoropiperidin-4-yl)-1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one
CID 160911929
methyl (2R,3R)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate;methyl (2S,3S)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 158814227
tert-butyl (1S,5R)-6-[2-oxo-2-[(3S)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 160984721
(2R,3S)-5-N-[2-(4,4-difluoropiperidin-3-yl)ethyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987196

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-5-[2-[(1R,5S)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]acetyl]-2-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one?
The IUPAC name of 1-[(2R,3R)-5-[2-[(1R,5S)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]acetyl]-2-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one (CID 158647944) is 1-[(2R,3R)-5-[2-[(1R,5S)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]acetyl]-2-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one.
What is the SMILES notation for 1-[(2R,3R)-5-[2-[(1R,5S)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]acetyl]-2-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one?
The canonical SMILES for 1-[(2R,3R)-5-[2-[(1R,5S)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]acetyl]-2-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one is CCC(=O)c1cc(C(=O)CC2[C@H]3CC(F)(F)C[C@@H]23)cc2c1O[C@H](C)[C@@H]2c1ccccc1.
What is the InChIKey of 1-[(2R,3R)-5-[2-[(1R,5S)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]acetyl]-2-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one?
The InChIKey is IBEVFTAEAYNKGX-PMPBGMSWSA-N. The full InChI is InChI=1S/C26H26F2O3/c1-3-22(29)18-9-16(23(30)11-17-20-12-26(27,28)13-21(17)20)10-19-24(14(2)31-25(18)19)15-7-5-4-6-8-15/h4-10,14,17,20-21,24H,3,11-13H2,1-2H3/t14-,17?,20-,21+,24-/m1/s1.
What are the key properties of 1-[(2R,3R)-5-[2-[(1R,5S)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]acetyl]-2-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one?
1-[(2R,3R)-5-[2-[(1R,5S)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]acetyl]-2-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one has a molecular weight of 424.49 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-5-[2-[(1R,5S)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]acetyl]-2-methyl-3-phenyl-2,3-dihydro-1-benzofuran-7-yl]propan-1-one is sourced from PubChem (CID 158647944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).