2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-1-piperidin-1-ylethanone

C22H32FN3O — CID 92568940

IUPAC2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1C[C@@H](c2cccc(F)c2)[C@@H]2NCCCCC[C@H]21)N1CCCCC1
InChIInChI=1S/C22H32FN3O/c23-18-9-7-8-17(14-18)19-15-26(16-21(27)25-12-5-2-6-13-25)20-10-3-1-4-11-24-22(19)20/h7-9,14,19-20,22,24H,1-6,10-13,15-16H2/t19-,20+,22-/m0/s1
InChIKeyRBPDJNWHOUXABO-VWPQPMDRSA-N
MW373.52 g/mol
LogP3.14
Rot. Bonds3

About 2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-1-piperidin-1-ylethanone

2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 92568940) has the molecular formula C22H32FN3O and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-1-piperidin-1-ylethanone
PubChem CID92568940
Molecular FormulaC22H32FN3O
Molecular Weight373.52 g/mol
Exact Mass373.25
IUPAC Name2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1C[C@@H](c2cccc(F)c2)[C@@H]2NCCCCC[C@H]21)N1CCCCC1
InChIInChI=1S/C22H32FN3O/c23-18-9-7-8-17(14-18)19-15-26(16-21(27)25-12-5-2-6-13-25)20-10-3-1-4-11-24-22(19)20/h7-9,14,19-20,22,24H,1-6,10-13,15-16H2/t19-,20+,22-/m0/s1
InChIKeyRBPDJNWHOUXABO-VWPQPMDRSA-N
XLogP3.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-cyclohexylmethanone
CID 92568921
2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 110241873
1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 92601541
[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[(2R)-oxan-2-yl]methanone
CID 92568923
[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-(3-methoxyphenyl)methanone
CID 92599599
(4S)-4-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 92607786
1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 92562782
1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-one
CID 110241869
1-[2-[2-(3-fluorophenyl)pyrrolidin-1-yl]acetyl]imidazolidin-2-one
CID 56815905
[(3R,3aS,9aS)-3-phenyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 110148569
2-[2-(3-fluorophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 120756389
1-(azepan-1-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]ethanone
CID 60502254

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-1-piperidin-1-ylethanone (CID 92568940) is 2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-1-piperidin-1-ylethanone is O=C(CN1C[C@@H](c2cccc(F)c2)[C@@H]2NCCCCC[C@H]21)N1CCCCC1.
What is the InChIKey of 2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is RBPDJNWHOUXABO-VWPQPMDRSA-N. The full InChI is InChI=1S/C22H32FN3O/c23-18-9-7-8-17(14-18)19-15-26(16-21(27)25-12-5-2-6-13-25)20-10-3-1-4-11-24-22(19)20/h7-9,14,19-20,22,24H,1-6,10-13,15-16H2/t19-,20+,22-/m0/s1.
What are the key properties of 2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-1-piperidin-1-ylethanone?
2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 373.52 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 92568940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).