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

C24H25FN2O2 — CID 72547551

IUPAC(1R,3aS,7aS)-1-[(E)-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]3CCCC[C@@H]3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)O1
InChIInChI=1S/C24H25FN2O2/c25-19-6-3-5-16(12-19)18-8-9-20(26-14-18)10-11-22-21-7-2-1-4-17(21)13-24(22)15-27-23(28)29-24/h3,5-6,8-12,14,17,21-22H,1-2,4,7,13,15H2,(H,27,28)/b11-10+/t17-,21-,22+,24?/m0/s1
InChIKeyYFICELBHPPRCPC-XLRSUNBXSA-N
MW392.47 g/mol
LogP5.21
Rot. Bonds3

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

(1R,3aS,7aS)-1-[(E)-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 72547551) has the molecular formula C24H25FN2O2 and a molecular weight of 392.47 g/mol. Its IUPAC name is (1R,3aS,7aS)-1-[(E)-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(1R,3aS,7aS)-1-[(E)-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 CID72547551
Molecular FormulaC24H25FN2O2
Molecular Weight392.47 g/mol
Exact Mass392.19
IUPAC Name(1R,3aS,7aS)-1-[(E)-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]3CCCC[C@@H]3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)O1
InChIInChI=1S/C24H25FN2O2/c25-19-6-3-5-16(12-19)18-8-9-20(26-14-18)10-11-22-21-7-2-1-4-17(21)13-24(22)15-27-23(28)29-24/h3,5-6,8-12,14,17,21-22H,1-2,4,7,13,15H2,(H,27,28)/b11-10+/t17-,21-,22+,24?/m0/s1
InChIKeyYFICELBHPPRCPC-XLRSUNBXSA-N
XLogP5.21
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,3aS,7aS)-1-[(E)-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 (1R,3aS,7aS)-1-[(E)-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 (1R,3aS,7aS)-1-[(E)-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 72547551) is (1R,3aS,7aS)-1-[(E)-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 (1R,3aS,7aS)-1-[(E)-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 (1R,3aS,7aS)-1-[(E)-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]3CCCC[C@@H]3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)O1.
What is the InChIKey of (1R,3aS,7aS)-1-[(E)-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 YFICELBHPPRCPC-XLRSUNBXSA-N. The full InChI is InChI=1S/C24H25FN2O2/c25-19-6-3-5-16(12-19)18-8-9-20(26-14-18)10-11-22-21-7-2-1-4-17(21)13-24(22)15-27-23(28)29-24/h3,5-6,8-12,14,17,21-22H,1-2,4,7,13,15H2,(H,27,28)/b11-10+/t17-,21-,22+,24?/m0/s1.
What are the key properties of (1R,3aS,7aS)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,5'-1,3-oxazolidine]-2'-one?
(1R,3aS,7aS)-1-[(E)-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 392.47 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,7aS)-1-[(E)-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 72547551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).