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

C23H31FN4O — CID 110241869

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]-2-methyl-3-(2-methylimidazol-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]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-one (PubChem CID 110241869) has the molecular formula C23H31FN4O and a molecular weight of 398.53 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]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 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
• PubChem CID: 110241869
• Molecular Formula: C23H31FN4O
• Molecular Weight: 398.53 g/mol
• Exact Mass: 398.25
• IUPAC Name: 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
• SMILES: Cc1nccn1CC(C)C(=O)N1C[C@@H](c2cccc(F)c2)[C@@H]2NCCCCC[C@H]21
• InChI: InChI=1S/C23H31FN4O/c1-16(14-27-12-11-25-17(27)2)23(29)28-15-20(18-7-6-8-19(24)13-18)22-21(28)9-4-3-5-10-26-22/h6-8,11-13,16,20-22,26H,3-5,9-10,14-15H2,1-2H3/t16?,20-,21+,22-/m0/s1
• InChIKey: FAKBATGWNQWUJY-PODFZXOASA-N
• XLogP: 3.49
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.53
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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]-2-methyl-3-(2-methylimidazol-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]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-one (CID 110241869) 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]-2-methyl-3-(2-methylimidazol-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]-2-methyl-3-(2-methylimidazol-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]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-one is Cc1nccn1CC(C)C(=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]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-one?

The InChIKey is FAKBATGWNQWUJY-PODFZXOASA-N. The full InChI is InChI=1S/C23H31FN4O/c1-16(14-27-12-11-25-17(27)2)23(29)28-15-20(18-7-6-8-19(24)13-18)22-21(28)9-4-3-5-10-26-22/h6-8,11-13,16,20-22,26H,3-5,9-10,14-15H2,1-2H3/t16?,20-,21+,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]-2-methyl-3-(2-methylimidazol-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]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-one has a molecular weight of 398.53 g/mol, XLogP of 3.49, 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]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-one is sourced from PubChem (CID 110241869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).