(3aS,4S,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C22H26FNO2 — CID 162626778

IUPAC(3aS,4S,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCOc1ccc(F)c(CN2C[C@@H]3CCC[C@@](O)(c4ccccc4)[C@@H]3C2)c1
InChIInChI=1S/C22H26FNO2/c1-26-19-9-10-21(23)17(12-19)14-24-13-16-6-5-11-22(25,20(16)15-24)18-7-3-2-4-8-18/h2-4,7-10,12,16,20,25H,5-6,11,13-15H2,1H3/t16-,20+,22+/m0/s1
InChIKeyIHDHDYWNLOJRMO-SAWYMBPVSA-N
MW355.45 g/mol
LogP3.95
Rot. Bonds4

About (3aS,4S,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

(3aS,4S,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 162626778) has the molecular formula C22H26FNO2 and a molecular weight of 355.45 g/mol. Its IUPAC name is (3aS,4S,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aS,4S,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID162626778
Molecular FormulaC22H26FNO2
Molecular Weight355.45 g/mol
Exact Mass355.19
IUPAC Name(3aS,4S,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCOc1ccc(F)c(CN2C[C@@H]3CCC[C@@](O)(c4ccccc4)[C@@H]3C2)c1
InChIInChI=1S/C22H26FNO2/c1-26-19-9-10-21(23)17(12-19)14-24-13-16-6-5-11-22(25,20(16)15-24)18-7-3-2-4-8-18/h2-4,7-10,12,16,20,25H,5-6,11,13-15H2,1H3/t16-,20+,22+/m0/s1
InChIKeyIHDHDYWNLOJRMO-SAWYMBPVSA-N
XLogP3.95
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,4R,7aS)-4-phenyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135099951
(3aS,6aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138807884
(3aS,4S,7aR)-4-ethyl-2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 163306018
N-[4-[[(3aS,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]phenyl]acetamide
CID 95801381
(3aR,4S,7aR)-2-[(3-hydroxyphenyl)methyl]-4-(2-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 51597284
1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(1-methylpiperidin-4-yl)piperidine
CID 56914097
(3aR,4R,6aS)-4-(2,4-diethoxypyrimidin-5-yl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92593333
1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine
CID 22372485
(3aR,4S,6aR)-4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 124798596
4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46961088
4-(2,4-dimethoxypyrimidin-5-yl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 46953561
4-(4-fluorophenyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46961090

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aS,4S,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 162626778) is (3aS,4S,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aS,4S,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aS,4S,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is COc1ccc(F)c(CN2C[C@@H]3CCC[C@@](O)(c4ccccc4)[C@@H]3C2)c1.
What is the InChIKey of (3aS,4S,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is IHDHDYWNLOJRMO-SAWYMBPVSA-N. The full InChI is InChI=1S/C22H26FNO2/c1-26-19-9-10-21(23)17(12-19)14-24-13-16-6-5-11-22(25,20(16)15-24)18-7-3-2-4-8-18/h2-4,7-10,12,16,20,25H,5-6,11,13-15H2,1H3/t16-,20+,22+/m0/s1.
What are the key properties of (3aS,4S,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aS,4S,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 355.45 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 162626778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).