(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

C21H28FN3O2 — CID 92607786

IUPAC(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
SMILESCN1C[C@@H](C(=O)N2C[C@@H](c3cccc(F)c3)[C@@H]3NCCCCC[C@H]32)CC1=O
InChIInChI=1S/C21H28FN3O2/c1-24-12-15(11-19(24)26)21(27)25-13-17(14-6-5-7-16(22)10-14)20-18(25)8-3-2-4-9-23-20/h5-7,10,15,17-18,20,23H,2-4,8-9,11-13H2,1H3/t15-,17-,18+,20-/m0/s1
InChIKeyRZHQSMRAILJILG-BOLBYERCSA-N
MW373.47 g/mol
LogP2.13
Rot. Bonds2

About (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

(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 (PubChem CID 92607786) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92607786
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name(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
SMILESCN1C[C@@H](C(=O)N2C[C@@H](c3cccc(F)c3)[C@@H]3NCCCCC[C@H]32)CC1=O
InChIInChI=1S/C21H28FN3O2/c1-24-12-15(11-19(24)26)21(27)25-13-17(14-6-5-7-16(22)10-14)20-18(25)8-3-2-4-9-23-20/h5-7,10,15,17-18,20,23H,2-4,8-9,11-13H2,1H3/t15-,17-,18+,20-/m0/s1
InChIKeyRZHQSMRAILJILG-BOLBYERCSA-N
XLogP2.13
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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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
[(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
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]-(3-methoxyphenyl)methanone
CID 92599599
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
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
[(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
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
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
[2-(3-fluorophenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119721878
[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-[(1R,2S)-2-methylcyclopropyl]methanone
CID 92583514
(3R,3aS,9aR)-1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-(3-fluorophenyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110136065

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C[C@@H](C(=O)N2C[C@@H](c3cccc(F)c3)[C@@H]3NCCCCC[C@H]32)CC1=O.
What is the InChIKey of (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?
The InChIKey is RZHQSMRAILJILG-BOLBYERCSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-24-12-15(11-19(24)26)21(27)25-13-17(14-6-5-7-16(22)10-14)20-18(25)8-3-2-4-9-23-20/h5-7,10,15,17-18,20,23H,2-4,8-9,11-13H2,1H3/t15-,17-,18+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 373.47 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92607786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).