1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan-1-one

C17H22FNO3 — CID 56863969

IUPAC1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccc(F)cc1)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C17H22FNO3/c18-14-4-1-11(2-5-14)3-6-17(22)19-9-12-7-15(20)16(21)8-13(12)10-19/h1-2,4-5,12-13,15-16,20-21H,3,6-10H2/t12-,13+,15-,16-/m0/s1
InChIKeyLEVAVUVHXPVSRI-XRGAULLZSA-N
MW307.36 g/mol
LogP1.35
Rot. Bonds3

About 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan-1-one

1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan-1-one (PubChem CID 56863969) has the molecular formula C17H22FNO3 and a molecular weight of 307.36 g/mol. Its IUPAC name is 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan-1-one
PubChem CID56863969
Molecular FormulaC17H22FNO3
Molecular Weight307.36 g/mol
Exact Mass307.16
IUPAC Name1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccc(F)cc1)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C17H22FNO3/c18-14-4-1-11(2-5-14)3-6-17(22)19-9-12-7-15(20)16(21)8-13(12)10-19/h1-2,4-5,12-13,15-16,20-21H,3,6-10H2/t12-,13+,15-,16-/m0/s1
InChIKeyLEVAVUVHXPVSRI-XRGAULLZSA-N
XLogP1.35
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan-1-one with MolForge

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Related Compounds

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3-(4-fluorophenyl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]propan-1-one
CID 110158923
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-methylphenyl)propan-1-one
CID 66211414
4-[3-(4-fluorophenyl)propanoyl]-N-methylpiperazine-1-sulfonamide
CID 110611459
3-(4-fluorophenyl)-1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110629087
1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 106670987
3-(4-fluorophenyl)-1-(4-methylidenepiperidin-1-yl)propan-1-one
CID 70307419
3-cyclopentyl-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 134021012
N-[(3R,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 72861405
N-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-2-methylpropanamide
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4-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan-1-one?
The IUPAC name of 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan-1-one (CID 56863969) is 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan-1-one is O=C(CCc1ccc(F)cc1)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1.
What is the InChIKey of 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan-1-one?
The InChIKey is LEVAVUVHXPVSRI-XRGAULLZSA-N. The full InChI is InChI=1S/C17H22FNO3/c18-14-4-1-11(2-5-14)3-6-17(22)19-9-12-7-15(20)16(21)8-13(12)10-19/h1-2,4-5,12-13,15-16,20-21H,3,6-10H2/t12-,13+,15-,16-/m0/s1.
What are the key properties of 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan-1-one?
1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan-1-one has a molecular weight of 307.36 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 56863969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).