N-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C19H26F2N2O2 — CID 172673327

IUPACN-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCO[C@@H]1C[C@H]2CN(Cc3ccc(C)c(F)c3F)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C19H26F2N2O2/c1-11-4-5-13(19(21)18(11)20)8-23-9-14-6-16(22-12(2)24)17(25-3)7-15(14)10-23/h4-5,14-17H,6-10H2,1-3H3,(H,22,24)/t14-,15+,16-,17-/m1/s1
InChIKeyBDFXHXVDZIEQNL-YYIAUSFCSA-N
MW352.43 g/mol
LogP2.63
Rot. Bonds4

About N-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172673327) has the molecular formula C19H26F2N2O2 and a molecular weight of 352.43 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172673327
Molecular FormulaC19H26F2N2O2
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC NameN-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCO[C@@H]1C[C@H]2CN(Cc3ccc(C)c(F)c3F)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C19H26F2N2O2/c1-11-4-5-13(19(21)18(11)20)8-23-9-14-6-16(22-12(2)24)17(25-3)7-15(14)10-23/h4-5,14-17H,6-10H2,1-3H3,(H,22,24)/t14-,15+,16-,17-/m1/s1
InChIKeyBDFXHXVDZIEQNL-YYIAUSFCSA-N
XLogP2.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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Related Compounds

N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(2-methyl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172660723
N-[(3aS,5R,6R,7aR)-2-[(2,5-dichlorophenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172663078
N-[(3aS,5R,6R,7aR)-6-methoxy-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172672165
2-[2-[[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-4-chlorophenoxy]acetic acid
CID 172672856
N-[(3aS,5R,6R,7aR)-2-[(2,5-dimethylphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172662093
N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid
CID 172911696
N-[(3aS,5R,6R,7aR)-2-(4-hydroxy-2-methylbenzoyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172665207
N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(E)-3-phenylprop-2-enyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172673134
N-[(3aS,5R,6R,7aR)-2-(6-amino-5-fluoropyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172663741
N-[(3aS,5R,6R,7aR)-2-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172673100
N-[(3aS,5R,6R,7aR)-6-methoxy-2-(4-methylphthalazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172669508
N-[(3aS,5R,6R,7aR)-6-methoxy-2-(2-phenylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172661933

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172673327) is N-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CO[C@@H]1C[C@H]2CN(Cc3ccc(C)c(F)c3F)C[C@H]2C[C@H]1NC(C)=O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is BDFXHXVDZIEQNL-YYIAUSFCSA-N. The full InChI is InChI=1S/C19H26F2N2O2/c1-11-4-5-13(19(21)18(11)20)8-23-9-14-6-16(22-12(2)24)17(25-3)7-15(14)10-23/h4-5,14-17H,6-10H2,1-3H3,(H,22,24)/t14-,15+,16-,17-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 352.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172673327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).