1-[(3R,3aS,9aR)-1-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone

C19H25FN2O2 — CID 92549261

IUPAC1-[(3R,3aS,9aR)-1-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone
SMILESCC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1cccc(F)c1)CN2C(C)=O
InChIInChI=1S/C19H25FN2O2/c1-13(23)21-10-5-3-4-9-18-19(21)17(12-22(18)14(2)24)15-7-6-8-16(20)11-15/h6-8,11,17-19H,3-5,9-10,12H2,1-2H3/t17-,18+,19-/m0/s1
InChIKeyTYFIPVGTBXCVFM-OTWHNJEPSA-N
MW332.42 g/mol
LogP2.93
Rot. Bonds1

About 1-[(3R,3aS,9aR)-1-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone

1-[(3R,3aS,9aR)-1-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone (PubChem CID 92549261) has the molecular formula C19H25FN2O2 and a molecular weight of 332.42 g/mol. Its IUPAC name is 1-[(3R,3aS,9aR)-1-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aS,9aR)-1-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone
PubChem CID92549261
Molecular FormulaC19H25FN2O2
Molecular Weight332.42 g/mol
Exact Mass332.19
IUPAC Name1-[(3R,3aS,9aR)-1-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone
SMILESCC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1cccc(F)c1)CN2C(C)=O
InChIInChI=1S/C19H25FN2O2/c1-13(23)21-10-5-3-4-9-18-19(21)17(12-22(18)14(2)24)15-7-6-8-16(20)11-15/h6-8,11,17-19H,3-5,9-10,12H2,1-2H3/t17-,18+,19-/m0/s1
InChIKeyTYFIPVGTBXCVFM-OTWHNJEPSA-N
XLogP2.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3R,3aS,9aR)-1-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone with MolForge

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Related Compounds

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N,1-dimethyl-N-{3-oxo-3-[4-(2-phenylethyl)-1-piperidinyl]propyl}-3-pyrrolidinamine
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4-(4-Fluorobenzyl)-1-(1-propionylprolyl)piperidine
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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,9aR)-1-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone?
The IUPAC name of 1-[(3R,3aS,9aR)-1-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone (CID 92549261) is 1-[(3R,3aS,9aR)-1-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aS,9aR)-1-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone?
The canonical SMILES for 1-[(3R,3aS,9aR)-1-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone is CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1cccc(F)c1)CN2C(C)=O.
What is the InChIKey of 1-[(3R,3aS,9aR)-1-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone?
The InChIKey is TYFIPVGTBXCVFM-OTWHNJEPSA-N. The full InChI is InChI=1S/C19H25FN2O2/c1-13(23)21-10-5-3-4-9-18-19(21)17(12-22(18)14(2)24)15-7-6-8-16(20)11-15/h6-8,11,17-19H,3-5,9-10,12H2,1-2H3/t17-,18+,19-/m0/s1.
What are the key properties of 1-[(3R,3aS,9aR)-1-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone?
1-[(3R,3aS,9aR)-1-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone has a molecular weight of 332.42 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,9aR)-1-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone is sourced from PubChem (CID 92549261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).