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

C29H32FN3O2 — CID 110149869

IUPAC(2S,3aR,9aS)-2-[(4-fluorophenyl)methyl]-1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESO=C1CCCC[C@H]2[C@@H](C[C@H](Cc3ccc(F)cc3)N2Cc2ccccc2OCc2cccnc2)N1
InChIInChI=1S/C29H32FN3O2/c30-24-13-11-21(12-14-24)16-25-17-26-27(8-2-4-10-29(34)32-26)33(25)19-23-7-1-3-9-28(23)35-20-22-6-5-15-31-18-22/h1,3,5-7,9,11-15,18,25-27H,2,4,8,10,16-17,19-20H2,(H,32,34)/t25-,26+,27-/m0/s1
InChIKeyYFGMOXBBTGBTDU-VJGNERBWSA-N
MW473.59 g/mol
LogP5.04
Rot. Bonds7

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

(2S,3aR,9aS)-2-[(4-fluorophenyl)methyl]-1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 110149869) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is (2S,3aR,9aS)-2-[(4-fluorophenyl)methyl]-1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-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-[(4-fluorophenyl)methyl]-1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
PubChem CID110149869
Molecular FormulaC29H32FN3O2
Molecular Weight473.59 g/mol
Exact Mass473.25
IUPAC Name(2S,3aR,9aS)-2-[(4-fluorophenyl)methyl]-1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESO=C1CCCC[C@H]2[C@@H](C[C@H](Cc3ccc(F)cc3)N2Cc2ccccc2OCc2cccnc2)N1
InChIInChI=1S/C29H32FN3O2/c30-24-13-11-21(12-14-24)16-25-17-26-27(8-2-4-10-29(34)32-26)33(25)19-23-7-1-3-9-28(23)35-20-22-6-5-15-31-18-22/h1,3,5-7,9,11-15,18,25-27H,2,4,8,10,16-17,19-20H2,(H,32,34)/t25-,26+,27-/m0/s1
InChIKeyYFGMOXBBTGBTDU-VJGNERBWSA-N
XLogP5.04
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aR,9aS)-2-[(4-fluorophenyl)methyl]-1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-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-[(4-fluorophenyl)methyl]-1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-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-[(4-fluorophenyl)methyl]-1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (CID 110149869) is (2S,3aR,9aS)-2-[(4-fluorophenyl)methyl]-1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-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-[(4-fluorophenyl)methyl]-1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-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-[(4-fluorophenyl)methyl]-1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is O=C1CCCC[C@H]2[C@@H](C[C@H](Cc3ccc(F)cc3)N2Cc2ccccc2OCc2cccnc2)N1.
What is the InChIKey of (2S,3aR,9aS)-2-[(4-fluorophenyl)methyl]-1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is YFGMOXBBTGBTDU-VJGNERBWSA-N. The full InChI is InChI=1S/C29H32FN3O2/c30-24-13-11-21(12-14-24)16-25-17-26-27(8-2-4-10-29(34)32-26)33(25)19-23-7-1-3-9-28(23)35-20-22-6-5-15-31-18-22/h1,3,5-7,9,11-15,18,25-27H,2,4,8,10,16-17,19-20H2,(H,32,34)/t25-,26+,27-/m0/s1.
What are the key properties of (2S,3aR,9aS)-2-[(4-fluorophenyl)methyl]-1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
(2S,3aR,9aS)-2-[(4-fluorophenyl)methyl]-1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 473.59 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,9aS)-2-[(4-fluorophenyl)methyl]-1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110149869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).