(3aS,9R,9aR)-6-fluoro-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one

C25H19F2NO2 — CID 23628249

IUPAC(3aS,9R,9aR)-6-fluoro-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
SMILESO=C1OC[C@H]2[C@@H]1Cc1cc(F)ccc1[C@@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C25H19F2NO2/c26-18-3-1-2-15(10-18)16-4-6-20(28-13-16)7-9-22-21-8-5-19(27)11-17(21)12-23-24(22)14-30-25(23)29/h1-11,13,22-24H,12,14H2/b9-7+/t22-,23-,24+/m0/s1
InChIKeyXHNCHWGKZZRYHX-SRFLYUCYSA-N
MW403.43 g/mol
LogP5.17
Rot. Bonds3

About (3aS,9R,9aR)-6-fluoro-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one

(3aS,9R,9aR)-6-fluoro-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one (PubChem CID 23628249) has the molecular formula C25H19F2NO2 and a molecular weight of 403.43 g/mol. Its IUPAC name is (3aS,9R,9aR)-6-fluoro-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name(3aS,9R,9aR)-6-fluoro-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
PubChem CID23628249
Molecular FormulaC25H19F2NO2
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name(3aS,9R,9aR)-6-fluoro-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
SMILESO=C1OC[C@H]2[C@@H]1Cc1cc(F)ccc1[C@@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C25H19F2NO2/c26-18-3-1-2-15(10-18)16-4-6-20(28-13-16)7-9-22-21-8-5-19(27)11-17(21)12-23-24(22)14-30-25(23)29/h1-11,13,22-24H,12,14H2/b9-7+/t22-,23-,24+/m0/s1
InChIKeyXHNCHWGKZZRYHX-SRFLYUCYSA-N
XLogP5.17
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,9R,9aR)-6-fluoro-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,9R,9aR)-6-fluoro-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of (3aS,9R,9aR)-6-fluoro-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one (CID 23628249) is (3aS,9R,9aR)-6-fluoro-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for (3aS,9R,9aR)-6-fluoro-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for (3aS,9R,9aR)-6-fluoro-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one is O=C1OC[C@H]2[C@@H]1Cc1cc(F)ccc1[C@@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1.
What is the InChIKey of (3aS,9R,9aR)-6-fluoro-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is XHNCHWGKZZRYHX-SRFLYUCYSA-N. The full InChI is InChI=1S/C25H19F2NO2/c26-18-3-1-2-15(10-18)16-4-6-20(28-13-16)7-9-22-21-8-5-19(27)11-17(21)12-23-24(22)14-30-25(23)29/h1-11,13,22-24H,12,14H2/b9-7+/t22-,23-,24+/m0/s1.
What are the key properties of (3aS,9R,9aR)-6-fluoro-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one?
(3aS,9R,9aR)-6-fluoro-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 403.43 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9R,9aR)-6-fluoro-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 23628249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).