2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide

C26H32FN3O3 — CID 129454042

IUPAC2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide
SMILESCOc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2cc(F)ccc2C)c1
InChIInChI=1S/C26H32FN3O3/c1-17-11-12-19(27)14-21(17)28-25(32)16-30-22(18-7-6-8-20(13-18)33-3)15-26(2)23(30)9-4-5-10-24(31)29-26/h6-8,11-14,22-23H,4-5,9-10,15-16H2,1-3H3,(H,28,32)(H,29,31)/t22-,23-,26-/m0/s1
InChIKeyCPOSCZXYMQDKEM-FXSPECFOSA-N
MW453.56 g/mol
LogP4.35
Rot. Bonds5

About 2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide

2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide (PubChem CID 129454042) has the molecular formula C26H32FN3O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide
PubChem CID129454042
Molecular FormulaC26H32FN3O3
Molecular Weight453.56 g/mol
Exact Mass453.24
IUPAC Name2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide
SMILESCOc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2cc(F)ccc2C)c1
InChIInChI=1S/C26H32FN3O3/c1-17-11-12-19(27)14-21(17)28-25(32)16-30-22(18-7-6-8-20(13-18)33-3)15-26(2)23(30)9-4-5-10-24(31)29-26/h6-8,11-14,22-23H,4-5,9-10,15-16H2,1-3H3,(H,28,32)(H,29,31)/t22-,23-,26-/m0/s1
InChIKeyCPOSCZXYMQDKEM-FXSPECFOSA-N
XLogP4.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide?
The IUPAC name of 2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide (CID 129454042) is 2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide is COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2cc(F)ccc2C)c1.
What is the InChIKey of 2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide?
The InChIKey is CPOSCZXYMQDKEM-FXSPECFOSA-N. The full InChI is InChI=1S/C26H32FN3O3/c1-17-11-12-19(27)14-21(17)28-25(32)16-30-22(18-7-6-8-20(13-18)33-3)15-26(2)23(30)9-4-5-10-24(31)29-26/h6-8,11-14,22-23H,4-5,9-10,15-16H2,1-3H3,(H,28,32)(H,29,31)/t22-,23-,26-/m0/s1.
What are the key properties of 2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide?
2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide has a molecular weight of 453.56 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide is sourced from PubChem (CID 129454042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).