(3S,8aS)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;2-ethenyl-5-(4-fluorophenyl)pyridine;molecular hydrogen

C26H36FNO2 — CID 143653874

IUPAC(3S,8aS)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;2-ethenyl-5-(4-fluorophenyl)pyridine;molecular hydrogen
SMILESC=Cc1ccc(-c2ccc(F)cc2)cn1.C[C@@H]1C(=O)OC2C[C@@H]3CCCCC3CC21.[H][H].[H][H].[H][H]
InChIInChI=1S/C13H10FN.C13H20O2.3H2/c1-2-13-8-5-11(9-15-13)10-3-6-12(14)7-4-10;1-8-11-6-9-4-2-3-5-10(9)7-12(11)15-13(8)14;;;/h2-9H,1H2;8-12H,2-7H2,1H3;3*1H/t;8-,9?,10-,11?,12?;;;/m.0.../s1
InChIKeyFUGJYAMHZJNPID-GCRZOOSESA-N
MW413.58 g/mol
LogP7.03
Rot. Bonds2

About (3S,8aS)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;2-ethenyl-5-(4-fluorophenyl)pyridine;molecular hydrogen

(3S,8aS)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;2-ethenyl-5-(4-fluorophenyl)pyridine;molecular hydrogen (PubChem CID 143653874) has the molecular formula C26H36FNO2 and a molecular weight of 413.58 g/mol. Its IUPAC name is (3S,8aS)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;2-ethenyl-5-(4-fluorophenyl)pyridine;molecular hydrogen.

Molecular Properties

Compound Name(3S,8aS)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;2-ethenyl-5-(4-fluorophenyl)pyridine;molecular hydrogen
PubChem CID143653874
Molecular FormulaC26H36FNO2
Molecular Weight413.58 g/mol
Exact Mass413.27
IUPAC Name(3S,8aS)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;2-ethenyl-5-(4-fluorophenyl)pyridine;molecular hydrogen
SMILESC=Cc1ccc(-c2ccc(F)cc2)cn1.C[C@@H]1C(=O)OC2C[C@@H]3CCCCC3CC21.[H][H].[H][H].[H][H]
InChIInChI=1S/C13H10FN.C13H20O2.3H2/c1-2-13-8-5-11(9-15-13)10-3-6-12(14)7-4-10;1-8-11-6-9-4-2-3-5-10(9)7-12(11)15-13(8)14;;;/h2-9H,1H2;8-12H,2-7H2,1H3;3*1H/t;8-,9?,10-,11?,12?;;;/m.0.../s1
InChIKeyFUGJYAMHZJNPID-GCRZOOSESA-N
XLogP7.03
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,8aS)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;2-ethenyl-5-(4-fluorophenyl)pyridine;molecular hydrogen with MolForge

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Related Compounds

Abiraterone Acetate
CID 9821849
Vorapaxar
CID 10077130
Vorapaxar Sulfate
CID 10077129
(3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-{(E)-2-[5-(3-trifluoromethyl-phenyl)-pyridin-2-yl]-vinyl}-decahydro-naphtho[2,3-c]furan-1-one
CID 9804049
Sch-602539
CID 16214871
Vorapaxar metabolite M19
CID 24878828
ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]fur an-6-yl]carbamate
CID 16678473
(3R,3aS,4S,4aR,7R,8aR,9aR)-decahydro-7-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]naphtho[2,3-c]furan-1(3H)-one
CID 9890926
(3R,3aS,4S,5R,6S,7aR)-5-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 9886874
(3R,3aS,4S,4aR,8aS,9aR,E)-3-methyl-4-(2-(5-(pyridin-3-yl)pyridin-2-yl)vinyl)-decahydronaphtho[2,3-c]furan-1(3H)-one
CID 9908345
(3R,3aS,4S,4aR,8aS,9aR)-4-{(E)-2-[5-(3-Chloro-phenyl)-pyridin-2-yl]-vinyl}-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 9931987
(3R,3aS,4S,4aR,8aS,9aR)-4-(2-(6-ethylpyridin-2-yl)vinyl)-3-methyl-decahydronaphtho[2,3-c]furan-1(3H)-one
CID 10246587

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;2-ethenyl-5-(4-fluorophenyl)pyridine;molecular hydrogen?
The IUPAC name of (3S,8aS)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;2-ethenyl-5-(4-fluorophenyl)pyridine;molecular hydrogen (CID 143653874) is (3S,8aS)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;2-ethenyl-5-(4-fluorophenyl)pyridine;molecular hydrogen.
What is the SMILES notation for (3S,8aS)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;2-ethenyl-5-(4-fluorophenyl)pyridine;molecular hydrogen?
The canonical SMILES for (3S,8aS)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;2-ethenyl-5-(4-fluorophenyl)pyridine;molecular hydrogen is C=Cc1ccc(-c2ccc(F)cc2)cn1.C[C@@H]1C(=O)OC2C[C@@H]3CCCCC3CC21.[H][H].[H][H].[H][H].
What is the InChIKey of (3S,8aS)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;2-ethenyl-5-(4-fluorophenyl)pyridine;molecular hydrogen?
The InChIKey is FUGJYAMHZJNPID-GCRZOOSESA-N. The full InChI is InChI=1S/C13H10FN.C13H20O2.3H2/c1-2-13-8-5-11(9-15-13)10-3-6-12(14)7-4-10;1-8-11-6-9-4-2-3-5-10(9)7-12(11)15-13(8)14;;;/h2-9H,1H2;8-12H,2-7H2,1H3;3*1H/t;8-,9?,10-,11?,12?;;;/m.0.../s1.
What are the key properties of (3S,8aS)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;2-ethenyl-5-(4-fluorophenyl)pyridine;molecular hydrogen?
(3S,8aS)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;2-ethenyl-5-(4-fluorophenyl)pyridine;molecular hydrogen has a molecular weight of 413.58 g/mol, XLogP of 7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;2-ethenyl-5-(4-fluorophenyl)pyridine;molecular hydrogen is sourced from PubChem (CID 143653874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).