(2S,3aR,9aS)-2-(2-fluorophenyl)-1-(2-methoxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

C18H23FN2O3 — CID 110137592

IUPAC(2S,3aR,9aS)-2-(2-fluorophenyl)-1-(2-methoxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCOCC(=O)N1[C@H](c2ccccc2F)C[C@H]2NC(=O)CCCC[C@@H]21
InChIInChI=1S/C18H23FN2O3/c1-24-11-18(23)21-15-8-4-5-9-17(22)20-14(15)10-16(21)12-6-2-3-7-13(12)19/h2-3,6-7,14-16H,4-5,8-11H2,1H3,(H,20,22)/t14-,15+,16+/m1/s1
InChIKeyUKTYTHIVKBIFLC-PMPSAXMXSA-N
MW334.39 g/mol
LogP2.17
Rot. Bonds3

About (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(2-methoxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

(2S,3aR,9aS)-2-(2-fluorophenyl)-1-(2-methoxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 110137592) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(2-methoxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(2S,3aR,9aS)-2-(2-fluorophenyl)-1-(2-methoxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
PubChem CID110137592
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Name(2S,3aR,9aS)-2-(2-fluorophenyl)-1-(2-methoxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCOCC(=O)N1[C@H](c2ccccc2F)C[C@H]2NC(=O)CCCC[C@@H]21
InChIInChI=1S/C18H23FN2O3/c1-24-11-18(23)21-15-8-4-5-9-17(22)20-14(15)10-16(21)12-6-2-3-7-13(12)19/h2-3,6-7,14-16H,4-5,8-11H2,1H3,(H,20,22)/t14-,15+,16+/m1/s1
InChIKeyUKTYTHIVKBIFLC-PMPSAXMXSA-N
XLogP2.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(2-methoxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(2-methoxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(2-methoxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (CID 110137592) is (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(2-methoxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(2-methoxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(2-methoxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is COCC(=O)N1[C@H](c2ccccc2F)C[C@H]2NC(=O)CCCC[C@@H]21.
What is the InChIKey of (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(2-methoxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is UKTYTHIVKBIFLC-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-24-11-18(23)21-15-8-4-5-9-17(22)20-14(15)10-16(21)12-6-2-3-7-13(12)19/h2-3,6-7,14-16H,4-5,8-11H2,1H3,(H,20,22)/t14-,15+,16+/m1/s1.
What are the key properties of (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(2-methoxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
(2S,3aR,9aS)-2-(2-fluorophenyl)-1-(2-methoxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 334.39 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,9aS)-2-(2-fluorophenyl)-1-(2-methoxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110137592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).