(1S,3aR,5R,6R,7aR)-5,6-difluoro-1-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,5'-1,3-oxazolidine]-2'-one

C24H23F3N2O2 — CID 154095800

IUPAC(1S,3aR,5R,6R,7aR)-5,6-difluoro-1-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,5'-1,3-oxazolidine]-2'-one
SMILESO=C1NCC2(C[C@@H]3C[C@@H](F)[C@H](F)C[C@H]3[C@@H]2C=Cc2ccc(-c3cccc(F)c3)cn2)O1
InChIInChI=1S/C24H23F3N2O2/c25-17-3-1-2-14(8-17)15-4-5-18(28-12-15)6-7-20-19-10-22(27)21(26)9-16(19)11-24(20)13-29-23(30)31-24/h1-8,12,16,19-22H,9-11,13H2,(H,29,30)/t16-,19+,20-,21+,22+,24?/m0/s1
InChIKeyVGWWHDSYFOIDCJ-JPQPNBBISA-N
MW428.45 g/mol
LogP5.10
Rot. Bonds3

About (1S,3aR,5R,6R,7aR)-5,6-difluoro-1-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,5'-1,3-oxazolidine]-2'-one

(1S,3aR,5R,6R,7aR)-5,6-difluoro-1-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,5'-1,3-oxazolidine]-2'-one (PubChem CID 154095800) has the molecular formula C24H23F3N2O2 and a molecular weight of 428.45 g/mol. Its IUPAC name is (1S,3aR,5R,6R,7aR)-5,6-difluoro-1-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,5'-1,3-oxazolidine]-2'-one.

Molecular Properties

Compound Name(1S,3aR,5R,6R,7aR)-5,6-difluoro-1-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,5'-1,3-oxazolidine]-2'-one
PubChem CID154095800
Molecular FormulaC24H23F3N2O2
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Name(1S,3aR,5R,6R,7aR)-5,6-difluoro-1-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,5'-1,3-oxazolidine]-2'-one
SMILESO=C1NCC2(C[C@@H]3C[C@@H](F)[C@H](F)C[C@H]3[C@@H]2C=Cc2ccc(-c3cccc(F)c3)cn2)O1
InChIInChI=1S/C24H23F3N2O2/c25-17-3-1-2-14(8-17)15-4-5-18(28-12-15)6-7-20-19-10-22(27)21(26)9-16(19)11-24(20)13-29-23(30)31-24/h1-8,12,16,19-22H,9-11,13H2,(H,29,30)/t16-,19+,20-,21+,22+,24?/m0/s1
InChIKeyVGWWHDSYFOIDCJ-JPQPNBBISA-N
XLogP5.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3aR,5R,6R,7aR)-5,6-difluoro-1-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,5'-1,3-oxazolidine]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,5R,6R,7aR)-5,6-difluoro-1-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,5'-1,3-oxazolidine]-2'-one?
The IUPAC name of (1S,3aR,5R,6R,7aR)-5,6-difluoro-1-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,5'-1,3-oxazolidine]-2'-one (CID 154095800) is (1S,3aR,5R,6R,7aR)-5,6-difluoro-1-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,5'-1,3-oxazolidine]-2'-one.
What is the SMILES notation for (1S,3aR,5R,6R,7aR)-5,6-difluoro-1-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,5'-1,3-oxazolidine]-2'-one?
The canonical SMILES for (1S,3aR,5R,6R,7aR)-5,6-difluoro-1-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,5'-1,3-oxazolidine]-2'-one is O=C1NCC2(C[C@@H]3C[C@@H](F)[C@H](F)C[C@H]3[C@@H]2C=Cc2ccc(-c3cccc(F)c3)cn2)O1.
What is the InChIKey of (1S,3aR,5R,6R,7aR)-5,6-difluoro-1-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,5'-1,3-oxazolidine]-2'-one?
The InChIKey is VGWWHDSYFOIDCJ-JPQPNBBISA-N. The full InChI is InChI=1S/C24H23F3N2O2/c25-17-3-1-2-14(8-17)15-4-5-18(28-12-15)6-7-20-19-10-22(27)21(26)9-16(19)11-24(20)13-29-23(30)31-24/h1-8,12,16,19-22H,9-11,13H2,(H,29,30)/t16-,19+,20-,21+,22+,24?/m0/s1.
What are the key properties of (1S,3aR,5R,6R,7aR)-5,6-difluoro-1-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,5'-1,3-oxazolidine]-2'-one?
(1S,3aR,5R,6R,7aR)-5,6-difluoro-1-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,5'-1,3-oxazolidine]-2'-one has a molecular weight of 428.45 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,5R,6R,7aR)-5,6-difluoro-1-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,5'-1,3-oxazolidine]-2'-one is sourced from PubChem (CID 154095800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).