(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

C22H27FN4O2 — CID 110136061

IUPAC(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
SMILESCC(C)c1cc(C(=O)N2C[C@@H](c3cccc(F)c3)[C@@H]3NC(=O)CCCC[C@H]32)n[nH]1
InChIInChI=1S/C22H27FN4O2/c1-13(2)17-11-18(26-25-17)22(29)27-12-16(14-6-5-7-15(23)10-14)21-19(27)8-3-4-9-20(28)24-21/h5-7,10-11,13,16,19,21H,3-4,8-9,12H2,1-2H3,(H,24,28)(H,25,26)/t16-,19+,21-/m0/s1
InChIKeyAGLLFADHSKFZKS-SCWSEQNSSA-N
MW398.48 g/mol
LogP3.34
Rot. Bonds3

About (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

(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 (PubChem CID 110136061) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110136061
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name(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
SMILESCC(C)c1cc(C(=O)N2C[C@@H](c3cccc(F)c3)[C@@H]3NC(=O)CCCC[C@H]32)n[nH]1
InChIInChI=1S/C22H27FN4O2/c1-13(2)17-11-18(26-25-17)22(29)27-12-16(14-6-5-7-15(23)10-14)21-19(27)8-3-4-9-20(28)24-21/h5-7,10-11,13,16,19,21H,3-4,8-9,12H2,1-2H3,(H,24,28)(H,25,26)/t16-,19+,21-/m0/s1
InChIKeyAGLLFADHSKFZKS-SCWSEQNSSA-N
XLogP3.34
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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-fluorophenyl)-[4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 60506705
[(2R)-2-(3-methylphenyl)azepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 99808935
[(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)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 95814285
[(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-(4-methoxyphenyl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 51116149
[(4R,4aR,9aR)-4-phenyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-5-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 92580771
[2-(3-chlorophenyl)piperazin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 120802596
(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
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1cc(C(=O)N2C[C@@H](c3cccc(F)c3)[C@@H]3NC(=O)CCCC[C@H]32)n[nH]1.
What is the InChIKey of (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?
The InChIKey is AGLLFADHSKFZKS-SCWSEQNSSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-13(2)17-11-18(26-25-17)22(29)27-12-16(14-6-5-7-15(23)10-14)21-19(27)8-3-4-9-20(28)24-21/h5-7,10-11,13,16,19,21H,3-4,8-9,12H2,1-2H3,(H,24,28)(H,25,26)/t16-,19+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.48 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110136061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).