3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C26H32FNO2 — CID 4553788

IUPAC3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2CC3C(CC2(C)CCC1)OC(=O)C3CN1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H32FNO2/c1-17-4-3-11-26(2)15-24-21(14-23(17)26)22(25(29)30-24)16-28-12-9-19(10-13-28)18-5-7-20(27)8-6-18/h5-9,21-22,24H,3-4,10-16H2,1-2H3
InChIKeyIZOZKBXFTWQRFR-UHFFFAOYSA-N
MW409.55 g/mol
LogP5.37
Rot. Bonds3

About 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 4553788) has the molecular formula C26H32FNO2 and a molecular weight of 409.55 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID4553788
Molecular FormulaC26H32FNO2
Molecular Weight409.55 g/mol
Exact Mass409.24
IUPAC Name3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2CC3C(CC2(C)CCC1)OC(=O)C3CN1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H32FNO2/c1-17-4-3-11-26(2)15-24-21(14-23(17)26)22(25(29)30-24)16-28-12-9-19(10-13-28)18-5-7-20(27)8-6-18/h5-9,21-22,24H,3-4,10-16H2,1-2H3
InChIKeyIZOZKBXFTWQRFR-UHFFFAOYSA-N
XLogP5.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.55
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 4553788) is 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is CC1=C2CC3C(CC2(C)CCC1)OC(=O)C3CN1CC=C(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is IZOZKBXFTWQRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO2/c1-17-4-3-11-26(2)15-24-21(14-23(17)26)22(25(29)30-24)16-28-12-9-19(10-13-28)18-5-7-20(27)8-6-18/h5-9,21-22,24H,3-4,10-16H2,1-2H3.
What are the key properties of 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 409.55 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 4553788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).