[(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

C21H29FN2O — CID 92583514

IUPAC[(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
SMILESC[C@H]1C[C@H]1C(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1cccc(F)c1)CN2C
InChIInChI=1S/C21H29FN2O/c1-14-11-17(14)21(25)24-10-5-3-4-9-19-20(24)18(13-23(19)2)15-7-6-8-16(22)12-15/h6-8,12,14,17-20H,3-5,9-11,13H2,1-2H3/t14-,17+,18-,19+,20-/m0/s1
InChIKeyLIADLCRLGJFXFF-AXBXVSCFSA-N
MW344.47 g/mol
LogP3.65
Rot. Bonds2

About [(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

[(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 (PubChem CID 92583514) has the molecular formula C21H29FN2O and a molecular weight of 344.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID92583514
Molecular FormulaC21H29FN2O
Molecular Weight344.47 g/mol
Exact Mass344.23
IUPAC Name[(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
SMILESC[C@H]1C[C@H]1C(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1cccc(F)c1)CN2C
InChIInChI=1S/C21H29FN2O/c1-14-11-17(14)21(25)24-10-5-3-4-9-19-20(24)18(13-23(19)2)15-7-6-8-16(22)12-15/h6-8,12,14,17-20H,3-5,9-11,13H2,1-2H3/t14-,17+,18-,19+,20-/m0/s1
InChIKeyLIADLCRLGJFXFF-AXBXVSCFSA-N
XLogP3.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H]1C[C@H]1C(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1cccc(F)c1)CN2C.
What is the InChIKey of [(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?
The InChIKey is LIADLCRLGJFXFF-AXBXVSCFSA-N. The full InChI is InChI=1S/C21H29FN2O/c1-14-11-17(14)21(25)24-10-5-3-4-9-19-20(24)18(13-23(19)2)15-7-6-8-16(22)12-15/h6-8,12,14,17-20H,3-5,9-11,13H2,1-2H3/t14-,17+,18-,19+,20-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 344.47 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 92583514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).