(6Z,9Z,10aS)-7-hexyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one

C16H25NO — CID 102483820

IUPAC(6Z,9Z,10aS)-7-hexyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESCCCCCC/C1=C/C(=O)N2CCC[C@H]2/C=C\C1
InChIInChI=1S/C16H25NO/c1-2-3-4-5-8-14-9-6-10-15-11-7-12-17(15)16(18)13-14/h6,10,13,15H,2-5,7-9,11-12H2,1H3/b10-6-,14-13-/t15-/m1/s1
InChIKeyOEVZRNQNCHZVPF-YJSLAMENSA-N
MW247.38 g/mol
LogP3.83
Rot. Bonds5

About (6Z,9Z,10aS)-7-hexyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one

(6Z,9Z,10aS)-7-hexyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one (PubChem CID 102483820) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (6Z,9Z,10aS)-7-hexyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one.

Molecular Properties

Compound Name(6Z,9Z,10aS)-7-hexyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one
PubChem CID102483820
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(6Z,9Z,10aS)-7-hexyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESCCCCCC/C1=C/C(=O)N2CCC[C@H]2/C=C\C1
InChIInChI=1S/C16H25NO/c1-2-3-4-5-8-14-9-6-10-15-11-7-12-17(15)16(18)13-14/h6,10,13,15H,2-5,7-9,11-12H2,1H3/b10-6-,14-13-/t15-/m1/s1
InChIKeyOEVZRNQNCHZVPF-YJSLAMENSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,10aS)-7-hexyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The IUPAC name of (6Z,9Z,10aS)-7-hexyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one (CID 102483820) is (6Z,9Z,10aS)-7-hexyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one.
What is the SMILES notation for (6Z,9Z,10aS)-7-hexyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The canonical SMILES for (6Z,9Z,10aS)-7-hexyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one is CCCCCC/C1=C/C(=O)N2CCC[C@H]2/C=C\C1.
What is the InChIKey of (6Z,9Z,10aS)-7-hexyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The InChIKey is OEVZRNQNCHZVPF-YJSLAMENSA-N. The full InChI is InChI=1S/C16H25NO/c1-2-3-4-5-8-14-9-6-10-15-11-7-12-17(15)16(18)13-14/h6,10,13,15H,2-5,7-9,11-12H2,1H3/b10-6-,14-13-/t15-/m1/s1.
What are the key properties of (6Z,9Z,10aS)-7-hexyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one?
(6Z,9Z,10aS)-7-hexyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one has a molecular weight of 247.38 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,10aS)-7-hexyl-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-5-one is sourced from PubChem (CID 102483820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).