1'-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione

C25H24FNO5S — CID 23654872

IUPAC1'-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1SCC1(CCN(C[C@H](O)COc3ccc(F)cc3)CC1)O2
InChIInChI=1S/C25H24FNO5S/c26-16-5-7-18(8-6-16)31-14-17(28)13-27-11-9-25(10-12-27)15-33-24-22(30)21(29)19-3-1-2-4-20(19)23(24)32-25/h1-8,17,28H,9-15H2/t17-/m0/s1
InChIKeyRHWOEASESTVCQE-KRWDZBQOSA-N
MW469.53 g/mol
LogP3.30
Rot. Bonds5

About 1'-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione

1'-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (PubChem CID 23654872) has the molecular formula C25H24FNO5S and a molecular weight of 469.53 g/mol. Its IUPAC name is 1'-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.

Molecular Properties

Compound Name1'-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
PubChem CID23654872
Molecular FormulaC25H24FNO5S
Molecular Weight469.53 g/mol
Exact Mass469.14
IUPAC Name1'-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1SCC1(CCN(C[C@H](O)COc3ccc(F)cc3)CC1)O2
InChIInChI=1S/C25H24FNO5S/c26-16-5-7-18(8-6-16)31-14-17(28)13-27-11-9-25(10-12-27)15-33-24-22(30)21(29)19-3-1-2-4-20(19)23(24)32-25/h1-8,17,28H,9-15H2/t17-/m0/s1
InChIKeyRHWOEASESTVCQE-KRWDZBQOSA-N
XLogP3.30
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The IUPAC name of 1'-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (CID 23654872) is 1'-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.
What is the SMILES notation for 1'-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The canonical SMILES for 1'-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is O=C1C(=O)c2ccccc2C2=C1SCC1(CCN(C[C@H](O)COc3ccc(F)cc3)CC1)O2.
What is the InChIKey of 1'-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The InChIKey is RHWOEASESTVCQE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24FNO5S/c26-16-5-7-18(8-6-16)31-14-17(28)13-27-11-9-25(10-12-27)15-33-24-22(30)21(29)19-3-1-2-4-20(19)23(24)32-25/h1-8,17,28H,9-15H2/t17-/m0/s1.
What are the key properties of 1'-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
1'-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione has a molecular weight of 469.53 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is sourced from PubChem (CID 23654872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).