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

C22H29FN4O — CID 92562782

IUPAC1-[(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
SMILESCc1ccnn1CCC(=O)N1C[C@@H](c2cccc(F)c2)[C@@H]2NCCCCC[C@H]21
InChIInChI=1S/C22H29FN4O/c1-16-9-12-25-27(16)13-10-21(28)26-15-19(17-6-5-7-18(23)14-17)22-20(26)8-3-2-4-11-24-22/h5-7,9,12,14,19-20,22,24H,2-4,8,10-11,13,15H2,1H3/t19-,20+,22-/m0/s1
InChIKeyZHMCXLWIVQGFSX-VWPQPMDRSA-N
MW384.50 g/mol
LogP3.25
Rot. Bonds4

About 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

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 (PubChem CID 92562782) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID92562782
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name1-[(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
SMILESCc1ccnn1CCC(=O)N1C[C@@H](c2cccc(F)c2)[C@@H]2NCCCCC[C@H]21
InChIInChI=1S/C22H29FN4O/c1-16-9-12-25-27(16)13-10-21(28)26-15-19(17-6-5-7-18(23)14-17)22-20(26)8-3-2-4-11-24-22/h5-7,9,12,14,19-20,22,24H,2-4,8,10-11,13,15H2,1H3/t19-,20+,22-/m0/s1
InChIKeyZHMCXLWIVQGFSX-VWPQPMDRSA-N
XLogP3.25
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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]-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-[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 92562781
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
[(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
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
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 77090927
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
[(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
[(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 110137678

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccnn1CCC(=O)N1C[C@@H](c2cccc(F)c2)[C@@H]2NCCCCC[C@H]21.
What is the InChIKey of 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?
The InChIKey is ZHMCXLWIVQGFSX-VWPQPMDRSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-16-9-12-25-27(16)13-10-21(28)26-15-19(17-6-5-7-18(23)14-17)22-20(26)8-3-2-4-11-24-22/h5-7,9,12,14,19-20,22,24H,2-4,8,10-11,13,15H2,1H3/t19-,20+,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 384.50 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92562782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).