(1R,3aS,7aS)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-ol

C22H24FNO — CID 72547306

IUPAC(1R,3aS,7aS)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-ol
SMILESOC1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C22H24FNO/c23-18-6-3-5-15(12-18)17-8-9-19(24-14-17)10-11-21-20-7-2-1-4-16(20)13-22(21)25/h3,5-6,8-12,14,16,20-22,25H,1-2,4,7,13H2/b11-10+/t16-,20-,21+,22?/m0/s1
InChIKeyRGSFRNAPJDYGIT-LYZFUYFCSA-N
MW337.44 g/mol
LogP5.09
Rot. Bonds3

About (1R,3aS,7aS)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-ol

(1R,3aS,7aS)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-ol (PubChem CID 72547306) has the molecular formula C22H24FNO and a molecular weight of 337.44 g/mol. Its IUPAC name is (1R,3aS,7aS)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,3aS,7aS)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-ol
PubChem CID72547306
Molecular FormulaC22H24FNO
Molecular Weight337.44 g/mol
Exact Mass337.18
IUPAC Name(1R,3aS,7aS)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-ol
SMILESOC1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C22H24FNO/c23-18-6-3-5-15(12-18)17-8-9-19(24-14-17)10-11-21-20-7-2-1-4-16(20)13-22(21)25/h3,5-6,8-12,14,16,20-22,25H,1-2,4,7,13H2/b11-10+/t16-,20-,21+,22?/m0/s1
InChIKeyRGSFRNAPJDYGIT-LYZFUYFCSA-N
XLogP5.09
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.44
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,3aS,7aS)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,7aS)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-ol?
The IUPAC name of (1R,3aS,7aS)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-ol (CID 72547306) is (1R,3aS,7aS)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-ol.
What is the SMILES notation for (1R,3aS,7aS)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-ol?
The canonical SMILES for (1R,3aS,7aS)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-ol is OC1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1.
What is the InChIKey of (1R,3aS,7aS)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-ol?
The InChIKey is RGSFRNAPJDYGIT-LYZFUYFCSA-N. The full InChI is InChI=1S/C22H24FNO/c23-18-6-3-5-15(12-18)17-8-9-19(24-14-17)10-11-21-20-7-2-1-4-16(20)13-22(21)25/h3,5-6,8-12,14,16,20-22,25H,1-2,4,7,13H2/b11-10+/t16-,20-,21+,22?/m0/s1.
What are the key properties of (1R,3aS,7aS)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-ol?
(1R,3aS,7aS)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-ol has a molecular weight of 337.44 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,7aS)-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-ol is sourced from PubChem (CID 72547306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).