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

C20H27FN2O3 — CID 92549298

IUPAC1-[(3R,3aS,9aR)-4-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@@H](c2cccc(F)c2)[C@H]2[C@H]1CCCCCN2C(C)=O
InChIInChI=1S/C20H27FN2O3/c1-14(24)22-10-5-3-4-9-18-20(22)17(12-23(18)19(25)13-26-2)15-7-6-8-16(21)11-15/h6-8,11,17-18,20H,3-5,9-10,12-13H2,1-2H3/t17-,18+,20-/m0/s1
InChIKeyKYFNYJPQWKSNQW-NSHGMRRFSA-N
MW362.45 g/mol
LogP2.56
Rot. Bonds3

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

1-[(3R,3aS,9aR)-4-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone (PubChem CID 92549298) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-[(3R,3aS,9aR)-4-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3R,3aS,9aR)-4-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone
PubChem CID92549298
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Name1-[(3R,3aS,9aR)-4-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@@H](c2cccc(F)c2)[C@H]2[C@H]1CCCCCN2C(C)=O
InChIInChI=1S/C20H27FN2O3/c1-14(24)22-10-5-3-4-9-18-20(22)17(12-23(18)19(25)13-26-2)15-7-6-8-16(21)11-15/h6-8,11,17-18,20H,3-5,9-10,12-13H2,1-2H3/t17-,18+,20-/m0/s1
InChIKeyKYFNYJPQWKSNQW-NSHGMRRFSA-N
XLogP2.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,9aR)-4-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3R,3aS,9aR)-4-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone (CID 92549298) is 1-[(3R,3aS,9aR)-4-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3R,3aS,9aR)-4-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3R,3aS,9aR)-4-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone is COCC(=O)N1C[C@@H](c2cccc(F)c2)[C@H]2[C@H]1CCCCCN2C(C)=O.
What is the InChIKey of 1-[(3R,3aS,9aR)-4-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone?
The InChIKey is KYFNYJPQWKSNQW-NSHGMRRFSA-N. The full InChI is InChI=1S/C20H27FN2O3/c1-14(24)22-10-5-3-4-9-18-20(22)17(12-23(18)19(25)13-26-2)15-7-6-8-16(21)11-15/h6-8,11,17-18,20H,3-5,9-10,12-13H2,1-2H3/t17-,18+,20-/m0/s1.
What are the key properties of 1-[(3R,3aS,9aR)-4-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone?
1-[(3R,3aS,9aR)-4-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone has a molecular weight of 362.45 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,9aR)-4-acetyl-3-(3-fluorophenyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 92549298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).