N-[4-[[(3aS,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]phenyl]acetamide

C23H27FN2O2 — CID 95801381

IUPACN-[4-[[(3aS,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2C[C@H]3CCC[C@](O)(c4cccc(F)c4)[C@@H]3C2)cc1
InChIInChI=1S/C23H27FN2O2/c1-16(27)25-21-9-7-17(8-10-21)13-26-14-18-4-3-11-23(28,22(18)15-26)19-5-2-6-20(24)12-19/h2,5-10,12,18,22,28H,3-4,11,13-15H2,1H3,(H,25,27)/t18-,22-,23+/m1/s1
InChIKeyUKWRYFQDPYCLDJ-YSZBQJHXSA-N
MW382.48 g/mol
LogP3.90
Rot. Bonds4

About N-[4-[[(3aS,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]phenyl]acetamide

N-[4-[[(3aS,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]phenyl]acetamide (PubChem CID 95801381) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is N-[4-[[(3aS,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(3aS,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]phenyl]acetamide
PubChem CID95801381
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC NameN-[4-[[(3aS,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2C[C@H]3CCC[C@](O)(c4cccc(F)c4)[C@@H]3C2)cc1
InChIInChI=1S/C23H27FN2O2/c1-16(27)25-21-9-7-17(8-10-21)13-26-14-18-4-3-11-23(28,22(18)15-26)19-5-2-6-20(24)12-19/h2,5-10,12,18,22,28H,3-4,11,13-15H2,1H3,(H,25,27)/t18-,22-,23+/m1/s1
InChIKeyUKWRYFQDPYCLDJ-YSZBQJHXSA-N
XLogP3.90
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[4-[[(3aS,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]phenyl]acetamide with MolForge

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Related Compounds

N-[4-[[(3aR,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide
CID 93239022
2-cyclohexyl-1-(3-fluorophenyl)cyclohexan-1-ol
CID 60794928
(3aS,4S,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 162626778
(3aR,4R,7aR)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 124807477
N-[4-[[(2S)-2-(3-fluorophenyl)azepan-1-yl]methyl]phenyl]acetamide
CID 99957918
(3aR,4R,7aS)-4-phenyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135099951
(3aR,4R,7aS)-2-[(3,4-dichlorophenyl)methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 166615148
N-[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]acetamide
CID 68830269
(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
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone
CID 135106968
N-(3-acetamidophenyl)-1-(3-fluorophenyl)cyclopentane-1-carboxamide
CID 26114516

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3aS,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]phenyl]acetamide?
The IUPAC name of 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) is N-[4-[[(3aS,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(3aS,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(3aS,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2C[C@H]3CCC[C@](O)(c4cccc(F)c4)[C@@H]3C2)cc1.
What is the InChIKey of N-[4-[[(3aS,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]phenyl]acetamide?
The InChIKey is UKWRYFQDPYCLDJ-YSZBQJHXSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-16(27)25-21-9-7-17(8-10-21)13-26-14-18-4-3-11-23(28,22(18)15-26)19-5-2-6-20(24)12-19/h2,5-10,12,18,22,28H,3-4,11,13-15H2,1H3,(H,25,27)/t18-,22-,23+/m1/s1.
What are the key properties of N-[4-[[(3aS,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]phenyl]acetamide?
N-[4-[[(3aS,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]phenyl]acetamide has a molecular weight of 382.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3aS,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 95801381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).