(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

C22H24FN3O3 — CID 110136065

IUPAC(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
SMILESO=C1CCCC[C@@H]2[C@@H](N1)[C@H](c1cccc(F)c1)CN2C(=O)c1cc(C2CC2)on1
InChIInChI=1S/C22H24FN3O3/c23-15-5-3-4-14(10-15)16-12-26(18-6-1-2-7-20(27)24-21(16)18)22(28)17-11-19(29-25-17)13-8-9-13/h3-5,10-11,13,16,18,21H,1-2,6-9,12H2,(H,24,27)/t16-,18+,21-/m0/s1
InChIKeyGGLHQEYIURARBL-CDXJDZJCSA-N
MW397.45 g/mol
LogP3.36
Rot. Bonds3

About (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

(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 (PubChem CID 110136065) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110136065
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name(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
SMILESO=C1CCCC[C@@H]2[C@@H](N1)[C@H](c1cccc(F)c1)CN2C(=O)c1cc(C2CC2)on1
InChIInChI=1S/C22H24FN3O3/c23-15-5-3-4-14(10-15)16-12-26(18-6-1-2-7-20(27)24-21(16)18)22(28)17-11-19(29-25-17)13-8-9-13/h3-5,10-11,13,16,18,21H,1-2,6-9,12H2,(H,24,27)/t16-,18+,21-/m0/s1
InChIKeyGGLHQEYIURARBL-CDXJDZJCSA-N
XLogP3.36
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(3R,3aS,9aR)-3-(3-fluorophenyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110136061
9-azabicyclo[6.2.0]decan-9-yl-(5-cyclopropyl-1,2-oxazol-3-yl)methanone
CID 119042459
(3R,3aS,9aR)-3-(3-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110136071
[3-(3-fluorophenyl)pyrrolidin-1-yl]-(5-piperidin-2-yl-1,2-oxazol-3-yl)methanone
CID 146229723
[(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]-(3-methoxyphenyl)methanone
CID 92599599
[(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
(5-cyclopropyl-1,2-oxazol-3-yl)-(3-phenylazepan-1-yl)methanone
CID 90608568
(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
(5-cyclopropyl-1,2-oxazol-3-yl)-(2-methylpiperidin-1-yl)methanone
CID 22427517
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
methyl 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxylate
CID 43410330

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CCCC[C@@H]2[C@@H](N1)[C@H](c1cccc(F)c1)CN2C(=O)c1cc(C2CC2)on1.
What is the InChIKey of (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?
The InChIKey is GGLHQEYIURARBL-CDXJDZJCSA-N. The full InChI is InChI=1S/C22H24FN3O3/c23-15-5-3-4-14(10-15)16-12-26(18-6-1-2-7-20(27)24-21(16)18)22(28)17-11-19(29-25-17)13-8-9-13/h3-5,10-11,13,16,18,21H,1-2,6-9,12H2,(H,24,27)/t16-,18+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.45 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110136065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).