1-[(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]-2-pyrazol-1-ylethanone

C21H27FN4O — CID 92609197

IUPAC1-[(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]-2-pyrazol-1-ylethanone
SMILESCN1C[C@@H](c2cccc(F)c2)[C@H]2[C@H]1CCCCCN2C(=O)Cn1cccn1
InChIInChI=1S/C21H27FN4O/c1-24-14-18(16-7-5-8-17(22)13-16)21-19(24)9-3-2-4-12-26(21)20(27)15-25-11-6-10-23-25/h5-8,10-11,13,18-19,21H,2-4,9,12,14-15H2,1H3/t18-,19+,21-/m0/s1
InChIKeyYDEJFZQNEZZHDC-ZVDOUQERSA-N
MW370.47 g/mol
LogP2.89
Rot. Bonds3

About 1-[(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]-2-pyrazol-1-ylethanone

1-[(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]-2-pyrazol-1-ylethanone (PubChem CID 92609197) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-[(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]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[(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]-2-pyrazol-1-ylethanone
PubChem CID92609197
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name1-[(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]-2-pyrazol-1-ylethanone
SMILESCN1C[C@@H](c2cccc(F)c2)[C@H]2[C@H]1CCCCCN2C(=O)Cn1cccn1
InChIInChI=1S/C21H27FN4O/c1-24-14-18(16-7-5-8-17(22)13-16)21-19(24)9-3-2-4-12-26(21)20(27)15-25-11-6-10-23-25/h5-8,10-11,13,18-19,21H,2-4,9,12,14-15H2,1H3/t18-,19+,21-/m0/s1
InChIKeyYDEJFZQNEZZHDC-ZVDOUQERSA-N
XLogP2.89
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(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]-2-pyrazol-1-ylethanone with MolForge

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Related Compounds

[(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
[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95602840
1-[(3R,3aS,9aR)-1-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-pyrazol-1-ylpropan-1-one
CID 92550027
[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95339200
1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 92549296
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyrazol-1-ylethanone
CID 42886235
N-(3-fluorophenyl)-2-(2-pyrazol-1-ylethyl)piperidine-1-carboxamide
CID 56887203
1-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-pyrazol-1-ylethanone
CID 165418010
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-(5-amino-3-methylpyrazol-1-yl)-1-[2-(3-fluorophenyl)azepan-1-yl]ethanone
CID 131912952
1-[2-(1-aminoethyl)piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 63255447
3-[(2R)-1-(2-pyrazol-1-ylacetyl)piperidin-2-yl]propanoic acid
CID 94373970

Frequently Asked Questions

What is the IUPAC name of 1-[(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]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[(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]-2-pyrazol-1-ylethanone (CID 92609197) is 1-[(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]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[(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]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[(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]-2-pyrazol-1-ylethanone is CN1C[C@@H](c2cccc(F)c2)[C@H]2[C@H]1CCCCCN2C(=O)Cn1cccn1.
What is the InChIKey of 1-[(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]-2-pyrazol-1-ylethanone?
The InChIKey is YDEJFZQNEZZHDC-ZVDOUQERSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-24-14-18(16-7-5-8-17(22)13-16)21-19(24)9-3-2-4-12-26(21)20(27)15-25-11-6-10-23-25/h5-8,10-11,13,18-19,21H,2-4,9,12,14-15H2,1H3/t18-,19+,21-/m0/s1.
What are the key properties of 1-[(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]-2-pyrazol-1-ylethanone?
1-[(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]-2-pyrazol-1-ylethanone has a molecular weight of 370.47 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 92609197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).