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

C19H27FN2O — CID 92585310

IUPAC1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]propan-1-one
SMILESCCC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1cccc(F)c1)CN2C
InChIInChI=1S/C19H27FN2O/c1-3-18(23)22-11-6-4-5-10-17-19(22)16(13-21(17)2)14-8-7-9-15(20)12-14/h7-9,12,16-17,19H,3-6,10-11,13H2,1-2H3/t16-,17+,19-/m0/s1
InChIKeyCHLCDXZFVUKRQT-SCTDSRPQSA-N
MW318.44 g/mol
LogP3.40
Rot. Bonds2

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

1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]propan-1-one (PubChem CID 92585310) has the molecular formula C19H27FN2O and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]propan-1-one
PubChem CID92585310
Molecular FormulaC19H27FN2O
Molecular Weight318.44 g/mol
Exact Mass318.21
IUPAC Name1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]propan-1-one
SMILESCCC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1cccc(F)c1)CN2C
InChIInChI=1S/C19H27FN2O/c1-3-18(23)22-11-6-4-5-10-17-19(22)16(13-21(17)2)14-8-7-9-15(20)12-14/h7-9,12,16-17,19H,3-6,10-11,13H2,1-2H3/t16-,17+,19-/m0/s1
InChIKeyCHLCDXZFVUKRQT-SCTDSRPQSA-N
XLogP3.40
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]propan-1-one?
The IUPAC name of 1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]propan-1-one (CID 92585310) is 1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]propan-1-one.
What is the SMILES notation for 1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]propan-1-one?
The canonical SMILES for 1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]propan-1-one is CCC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1cccc(F)c1)CN2C.
What is the InChIKey of 1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]propan-1-one?
The InChIKey is CHLCDXZFVUKRQT-SCTDSRPQSA-N. The full InChI is InChI=1S/C19H27FN2O/c1-3-18(23)22-11-6-4-5-10-17-19(22)16(13-21(17)2)14-8-7-9-15(20)12-14/h7-9,12,16-17,19H,3-6,10-11,13H2,1-2H3/t16-,17+,19-/m0/s1.
What are the key properties of 1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]propan-1-one?
1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]propan-1-one has a molecular weight of 318.44 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]propan-1-one is sourced from PubChem (CID 92585310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).