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

C21H27FN2O2 — CID 92549264

IUPAC1-[(3R,3aS,9aR)-1-(cyclopropanecarbonyl)-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(=O)C1CC1
InChIInChI=1S/C21H27FN2O2/c1-14(25)23-11-4-2-3-8-19-20(23)18(16-6-5-7-17(22)12-16)13-24(19)21(26)15-9-10-15/h5-7,12,15,18-20H,2-4,8-11,13H2,1H3/t18-,19+,20-/m0/s1
InChIKeyZPLOECOYBIWZIZ-ZCNNSNEGSA-N
MW358.46 g/mol
LogP3.32
Rot. Bonds2

About 1-[(3R,3aS,9aR)-1-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone (PubChem CID 92549264) has the molecular formula C21H27FN2O2 and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-[(3R,3aS,9aR)-1-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone
PubChem CID92549264
Molecular FormulaC21H27FN2O2
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC Name1-[(3R,3aS,9aR)-1-(cyclopropanecarbonyl)-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(=O)C1CC1
InChIInChI=1S/C21H27FN2O2/c1-14(25)23-11-4-2-3-8-19-20(23)18(16-6-5-7-17(22)12-16)13-24(19)21(26)15-9-10-15/h5-7,12,15,18-20H,2-4,8-11,13H2,1H3/t18-,19+,20-/m0/s1
InChIKeyZPLOECOYBIWZIZ-ZCNNSNEGSA-N
XLogP3.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,9aR)-1-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone (CID 92549264) is 1-[(3R,3aS,9aR)-1-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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(=O)C1CC1.
What is the InChIKey of 1-[(3R,3aS,9aR)-1-(cyclopropanecarbonyl)-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone?
The InChIKey is ZPLOECOYBIWZIZ-ZCNNSNEGSA-N. The full InChI is InChI=1S/C21H27FN2O2/c1-14(25)23-11-4-2-3-8-19-20(23)18(16-6-5-7-17(22)12-16)13-24(19)21(26)15-9-10-15/h5-7,12,15,18-20H,2-4,8-11,13H2,1H3/t18-,19+,20-/m0/s1.
What are the key properties of 1-[(3R,3aS,9aR)-1-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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 358.46 g/mol, XLogP of 3.32, 2 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-(cyclopropanecarbonyl)-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 92549264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).