[1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropyl]-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]methanone

C27H24FNO2S — CID 68965976

IUPAC[1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropyl]-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]methanone
SMILESO=C(N1CC[C@@]2(C1)OCc1ccccc12)C1(Sc2ccc(-c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C27H24FNO2S/c28-22-9-5-19(6-10-22)20-7-11-23(12-8-20)32-27(13-14-27)25(30)29-16-15-26(18-29)24-4-2-1-3-21(24)17-31-26/h1-12H,13-18H2/t26-/m0/s1
InChIKeyVWASVTOLPDBAJG-SANMLTNESA-N
MW445.56 g/mol
LogP5.78
Rot. Bonds4

About [1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropyl]-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]methanone

[1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropyl]-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]methanone (PubChem CID 68965976) has the molecular formula C27H24FNO2S and a molecular weight of 445.56 g/mol. Its IUPAC name is [1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropyl]-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]methanone.

Molecular Properties

Compound Name[1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropyl]-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]methanone
PubChem CID68965976
Molecular FormulaC27H24FNO2S
Molecular Weight445.56 g/mol
Exact Mass445.15
IUPAC Name[1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropyl]-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]methanone
SMILESO=C(N1CC[C@@]2(C1)OCc1ccccc12)C1(Sc2ccc(-c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C27H24FNO2S/c28-22-9-5-19(6-10-22)20-7-11-23(12-8-20)32-27(13-14-27)25(30)29-16-15-26(18-29)24-4-2-1-3-21(24)17-31-26/h1-12H,13-18H2/t26-/m0/s1
InChIKeyVWASVTOLPDBAJG-SANMLTNESA-N
XLogP5.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropyl]-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]methanone?
The IUPAC name of [1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropyl]-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]methanone (CID 68965976) is [1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropyl]-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]methanone.
What is the SMILES notation for [1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropyl]-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]methanone?
The canonical SMILES for [1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropyl]-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]methanone is O=C(N1CC[C@@]2(C1)OCc1ccccc12)C1(Sc2ccc(-c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of [1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropyl]-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]methanone?
The InChIKey is VWASVTOLPDBAJG-SANMLTNESA-N. The full InChI is InChI=1S/C27H24FNO2S/c28-22-9-5-19(6-10-22)20-7-11-23(12-8-20)32-27(13-14-27)25(30)29-16-15-26(18-29)24-4-2-1-3-21(24)17-31-26/h1-12H,13-18H2/t26-/m0/s1.
What are the key properties of [1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropyl]-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]methanone?
[1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropyl]-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]methanone has a molecular weight of 445.56 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-fluorophenyl)phenyl]sulfanylcyclopropyl]-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]methanone is sourced from PubChem (CID 68965976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).