(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3aR,4R,9aS)-8-fluoro-6-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one

C52H49F4N3O4 — CID 158598915

IUPAC(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3aR,4R,9aS)-8-fluoro-6-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccnc4)cn3)[C@H]12.Cc1cc(F)c2c(c1)[C@H](/C=C/c1ccc(-c3cccc(C(F)(F)F)c3)cn1)[C@H]1COC(=O)[C@H]1C2
InChIInChI=1S/C27H21F4NO2.C25H28N2O2/c1-15-9-21-20(24-14-34-26(33)23(24)12-22(21)25(28)10-15)8-7-19-6-5-17(13-32-19)16-3-2-4-18(11-16)27(29,30)31;1-16-24-22(21-7-3-2-5-17(21)13-23(24)25(28)29-16)11-10-20-9-8-19(15-27-20)18-6-4-12-26-14-18/h2-11,13,20,23-24H,12,14H2,1H3;4,6,8-12,14-17,21-24H,2-3,5,7,13H2,1H3/b8-7+;11-10+/t20-,23-,24+;16-,17+,21-,22+,23-,24+/m01/s1
InChIKeyHVJONIPMDWTIQG-OZGATZBCSA-N
MW855.97 g/mol
LogP11.52
Rot. Bonds6

About (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3aR,4R,9aS)-8-fluoro-6-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one

(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3aR,4R,9aS)-8-fluoro-6-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 158598915) has the molecular formula C52H49F4N3O4 and a molecular weight of 855.97 g/mol. Its IUPAC name is (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3aR,4R,9aS)-8-fluoro-6-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3aR,4R,9aS)-8-fluoro-6-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID158598915
Molecular FormulaC52H49F4N3O4
Molecular Weight855.97 g/mol
Exact Mass855.37
IUPAC Name(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3aR,4R,9aS)-8-fluoro-6-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccnc4)cn3)[C@H]12.Cc1cc(F)c2c(c1)[C@H](/C=C/c1ccc(-c3cccc(C(F)(F)F)c3)cn1)[C@H]1COC(=O)[C@H]1C2
InChIInChI=1S/C27H21F4NO2.C25H28N2O2/c1-15-9-21-20(24-14-34-26(33)23(24)12-22(21)25(28)10-15)8-7-19-6-5-17(13-32-19)16-3-2-4-18(11-16)27(29,30)31;1-16-24-22(21-7-3-2-5-17(21)13-23(24)25(28)29-16)11-10-20-9-8-19(15-27-20)18-6-4-12-26-14-18/h2-11,13,20,23-24H,12,14H2,1H3;4,6,8-12,14-17,21-24H,2-3,5,7,13H2,1H3/b8-7+;11-10+/t20-,23-,24+;16-,17+,21-,22+,23-,24+/m01/s1
InChIKeyHVJONIPMDWTIQG-OZGATZBCSA-N
XLogP11.52
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.97
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3aR,4R,9aS)-8-fluoro-6-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3aR,4R,9aS)-8-fluoro-6-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3aR,4R,9aS)-8-fluoro-6-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one (CID 158598915) is (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3aR,4R,9aS)-8-fluoro-6-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3aR,4R,9aS)-8-fluoro-6-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3aR,4R,9aS)-8-fluoro-6-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one is C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccnc4)cn3)[C@H]12.Cc1cc(F)c2c(c1)[C@H](/C=C/c1ccc(-c3cccc(C(F)(F)F)c3)cn1)[C@H]1COC(=O)[C@H]1C2.
What is the InChIKey of (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3aR,4R,9aS)-8-fluoro-6-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is HVJONIPMDWTIQG-OZGATZBCSA-N. The full InChI is InChI=1S/C27H21F4NO2.C25H28N2O2/c1-15-9-21-20(24-14-34-26(33)23(24)12-22(21)25(28)10-15)8-7-19-6-5-17(13-32-19)16-3-2-4-18(11-16)27(29,30)31;1-16-24-22(21-7-3-2-5-17(21)13-23(24)25(28)29-16)11-10-20-9-8-19(15-27-20)18-6-4-12-26-14-18/h2-11,13,20,23-24H,12,14H2,1H3;4,6,8-12,14-17,21-24H,2-3,5,7,13H2,1H3/b8-7+;11-10+/t20-,23-,24+;16-,17+,21-,22+,23-,24+/m01/s1.
What are the key properties of (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3aR,4R,9aS)-8-fluoro-6-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one?
(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3aR,4R,9aS)-8-fluoro-6-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 855.97 g/mol, XLogP of 11.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3aR,4R,9aS)-8-fluoro-6-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 158598915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).