1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone

C20H26FNO2 — CID 71976708

IUPAC1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone
SMILESO=C(N1CC2CCCCC2C1)C1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C20H26FNO2/c21-18-7-3-6-17(12-18)20(8-10-24-11-9-20)19(23)22-13-15-4-1-2-5-16(15)14-22/h3,6-7,12,15-16H,1-2,4-5,8-11,13-14H2
InChIKeyXKQLZTBEDAGYSY-UHFFFAOYSA-N
MW331.43 g/mol
LogP3.52
Rot. Bonds2

About 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone

1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone (PubChem CID 71976708) has the molecular formula C20H26FNO2 and a molecular weight of 331.43 g/mol. Its IUPAC name is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone
PubChem CID71976708
Molecular FormulaC20H26FNO2
Molecular Weight331.43 g/mol
Exact Mass331.19
IUPAC Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone
SMILESO=C(N1CC2CCCCC2C1)C1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C20H26FNO2/c21-18-7-3-6-17(12-18)20(8-10-24-11-9-20)19(23)22-13-15-4-1-2-5-16(15)14-22/h3,6-7,12,15-16H,1-2,4-5,8-11,13-14H2
InChIKeyXKQLZTBEDAGYSY-UHFFFAOYSA-N
XLogP3.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120658609
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[4-(4-fluorophenyl)oxan-4-yl]methanone
CID 71921143
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 124589559
[1-(3-fluorophenyl)cyclopentyl]-morpholin-4-ylmethanone
CID 112762933
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-fluorophenyl)cyclobutyl]methanone
CID 120659893
(2R)-4-[4-(3-fluorophenyl)oxane-4-carbonyl]morpholine-2-carboxylic acid
CID 125150565
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120749541
[4-(3-fluorophenyl)oxan-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396200
[1-(3-fluorophenyl)cyclobutyl]-[(3R)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97077217
[1-(3-fluorophenyl)cyclobutyl]-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 71929508
[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-phenyloxan-4-yl)methanone
CID 110138743
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120818399

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone?
The IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone (CID 71976708) is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone.
What is the SMILES notation for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone?
The canonical SMILES for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone is O=C(N1CC2CCCCC2C1)C1(c2cccc(F)c2)CCOCC1.
What is the InChIKey of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone?
The InChIKey is XKQLZTBEDAGYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO2/c21-18-7-3-6-17(12-18)20(8-10-24-11-9-20)19(23)22-13-15-4-1-2-5-16(15)14-22/h3,6-7,12,15-16H,1-2,4-5,8-11,13-14H2.
What are the key properties of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone?
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone has a molecular weight of 331.43 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone is sourced from PubChem (CID 71976708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).