1-[(3aS,9aR)-4-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-4-(3-fluorophenoxy)butan-1-one

C20H29FN2O2 — CID 110136356

IUPAC1-[(3aS,9aR)-4-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-4-(3-fluorophenoxy)butan-1-one
SMILESCN1CCCCC[C@@H]2[C@@H]1CCN2C(=O)CCCOc1cccc(F)c1
InChIInChI=1S/C20H29FN2O2/c1-22-12-4-2-3-9-19-18(22)11-13-23(19)20(24)10-6-14-25-17-8-5-7-16(21)15-17/h5,7-8,15,18-19H,2-4,6,9-14H2,1H3/t18-,19+/m0/s1
InChIKeyQWQZMIFGLLJEJC-RBUKOAKNSA-N
MW348.46 g/mol
LogP3.46
Rot. Bonds5

About 1-[(3aS,9aR)-4-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-4-(3-fluorophenoxy)butan-1-one

1-[(3aS,9aR)-4-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-4-(3-fluorophenoxy)butan-1-one (PubChem CID 110136356) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is 1-[(3aS,9aR)-4-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-4-(3-fluorophenoxy)butan-1-one.

Molecular Properties

Compound Name1-[(3aS,9aR)-4-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-4-(3-fluorophenoxy)butan-1-one
PubChem CID110136356
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Name1-[(3aS,9aR)-4-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-4-(3-fluorophenoxy)butan-1-one
SMILESCN1CCCCC[C@@H]2[C@@H]1CCN2C(=O)CCCOc1cccc(F)c1
InChIInChI=1S/C20H29FN2O2/c1-22-12-4-2-3-9-19-18(22)11-13-23(19)20(24)10-6-14-25-17-8-5-7-16(21)15-17/h5,7-8,15,18-19H,2-4,6,9-14H2,1H3/t18-,19+/m0/s1
InChIKeyQWQZMIFGLLJEJC-RBUKOAKNSA-N
XLogP3.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(3aS,9aR)-4-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-4-(3-fluorophenoxy)butan-1-one with MolForge

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Related Compounds

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3-(3-fluorophenoxy)-1-piperidin-1-ylpropan-1-one
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1-[(2R)-2-[(2R)-1-[2-(3-fluorophenoxy)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
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CID 95325298
2-(3-fluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 129427864
4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 55941073
(2S,4S)-1-[3-(3-fluorophenoxy)propanoyl]-4-methylpiperidine-2-carboxamide
CID 99787900
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one
CID 55939281
N-benzyl-1-[4-(3-fluorophenoxy)butanoyl]piperidine-4-carboxamide
CID 87039839
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-fluorophenoxy)butan-1-one;hydrochloride
CID 119663996
6-(3-fluorophenoxy)hexan-3-one
CID 106801939

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,9aR)-4-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-4-(3-fluorophenoxy)butan-1-one?
The IUPAC name of 1-[(3aS,9aR)-4-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-4-(3-fluorophenoxy)butan-1-one (CID 110136356) is 1-[(3aS,9aR)-4-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-4-(3-fluorophenoxy)butan-1-one.
What is the SMILES notation for 1-[(3aS,9aR)-4-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-4-(3-fluorophenoxy)butan-1-one?
The canonical SMILES for 1-[(3aS,9aR)-4-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-4-(3-fluorophenoxy)butan-1-one is CN1CCCCC[C@@H]2[C@@H]1CCN2C(=O)CCCOc1cccc(F)c1.
What is the InChIKey of 1-[(3aS,9aR)-4-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-4-(3-fluorophenoxy)butan-1-one?
The InChIKey is QWQZMIFGLLJEJC-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-22-12-4-2-3-9-19-18(22)11-13-23(19)20(24)10-6-14-25-17-8-5-7-16(21)15-17/h5,7-8,15,18-19H,2-4,6,9-14H2,1H3/t18-,19+/m0/s1.
What are the key properties of 1-[(3aS,9aR)-4-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-4-(3-fluorophenoxy)butan-1-one?
1-[(3aS,9aR)-4-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-4-(3-fluorophenoxy)butan-1-one has a molecular weight of 348.46 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,9aR)-4-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-4-(3-fluorophenoxy)butan-1-one is sourced from PubChem (CID 110136356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).