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

C16H21FN2O — CID 175662151

IUPAC(2S,3aS)-2-(2-fluorophenyl)-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one
SMILESC[C@]12C[C@@H](c3ccccc3F)NC1CCCCC(=O)N2
InChIInChI=1S/C16H21FN2O/c1-16-10-13(11-6-2-3-7-12(11)17)18-14(16)8-4-5-9-15(20)19-16/h2-3,6-7,13-14,18H,4-5,8-10H2,1H3,(H,19,20)/t13-,14?,16-/m0/s1
InChIKeyNDQNRCMOONRGBR-SFIRGFGWSA-N
MW276.35 g/mol
LogP2.68
Rot. Bonds1

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

(2S,3aS)-2-(2-fluorophenyl)-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 175662151) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is (2S,3aS)-2-(2-fluorophenyl)-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(2S,3aS)-2-(2-fluorophenyl)-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one
PubChem CID175662151
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name(2S,3aS)-2-(2-fluorophenyl)-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one
SMILESC[C@]12C[C@@H](c3ccccc3F)NC1CCCCC(=O)N2
InChIInChI=1S/C16H21FN2O/c1-16-10-13(11-6-2-3-7-12(11)17)18-14(16)8-4-5-9-15(20)19-16/h2-3,6-7,13-14,18H,4-5,8-10H2,1H3,(H,19,20)/t13-,14?,16-/m0/s1
InChIKeyNDQNRCMOONRGBR-SFIRGFGWSA-N
XLogP2.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS)-2-(2-fluorophenyl)-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (2S,3aS)-2-(2-fluorophenyl)-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one (CID 175662151) is (2S,3aS)-2-(2-fluorophenyl)-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (2S,3aS)-2-(2-fluorophenyl)-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (2S,3aS)-2-(2-fluorophenyl)-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one is C[C@]12C[C@@H](c3ccccc3F)NC1CCCCC(=O)N2.
What is the InChIKey of (2S,3aS)-2-(2-fluorophenyl)-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is NDQNRCMOONRGBR-SFIRGFGWSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-16-10-13(11-6-2-3-7-12(11)17)18-14(16)8-4-5-9-15(20)19-16/h2-3,6-7,13-14,18H,4-5,8-10H2,1H3,(H,19,20)/t13-,14?,16-/m0/s1.
What are the key properties of (2S,3aS)-2-(2-fluorophenyl)-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one?
(2S,3aS)-2-(2-fluorophenyl)-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 276.35 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS)-2-(2-fluorophenyl)-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 175662151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).