(3R,3aS,6aS)-3-[[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-2-one

C21H19FN2O — CID 70978933

IUPAC(3R,3aS,6aS)-3-[[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-2-one
SMILESO=C1N[C@H]2CCC[C@H]2[C@H]1Cc1ccc(C#Cc2cccc(F)c2)cn1
InChIInChI=1S/C21H19FN2O/c22-16-4-1-3-14(11-16)7-8-15-9-10-17(23-13-15)12-19-18-5-2-6-20(18)24-21(19)25/h1,3-4,9-11,13,18-20H,2,5-6,12H2,(H,24,25)/t18-,19+,20-/m0/s1
InChIKeyFPVRYOSDCFSUPU-ZCNNSNEGSA-N
MW334.39 g/mol
LogP3.08
Rot. Bonds2

About (3R,3aS,6aS)-3-[[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-2-one

(3R,3aS,6aS)-3-[[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-2-one (PubChem CID 70978933) has the molecular formula C21H19FN2O and a molecular weight of 334.39 g/mol. Its IUPAC name is (3R,3aS,6aS)-3-[[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-2-one.

Molecular Properties

Compound Name(3R,3aS,6aS)-3-[[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-2-one
PubChem CID70978933
Molecular FormulaC21H19FN2O
Molecular Weight334.39 g/mol
Exact Mass334.15
IUPAC Name(3R,3aS,6aS)-3-[[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-2-one
SMILESO=C1N[C@H]2CCC[C@H]2[C@H]1Cc1ccc(C#Cc2cccc(F)c2)cn1
InChIInChI=1S/C21H19FN2O/c22-16-4-1-3-14(11-16)7-8-15-9-10-17(23-13-15)12-19-18-5-2-6-20(18)24-21(19)25/h1,3-4,9-11,13,18-20H,2,5-6,12H2,(H,24,25)/t18-,19+,20-/m0/s1
InChIKeyFPVRYOSDCFSUPU-ZCNNSNEGSA-N
XLogP3.08
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,3aS,6aS)-3-[[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-3-[[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-2-one?
The IUPAC name of (3R,3aS,6aS)-3-[[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-2-one (CID 70978933) is (3R,3aS,6aS)-3-[[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-2-one.
What is the SMILES notation for (3R,3aS,6aS)-3-[[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-2-one?
The canonical SMILES for (3R,3aS,6aS)-3-[[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-2-one is O=C1N[C@H]2CCC[C@H]2[C@H]1Cc1ccc(C#Cc2cccc(F)c2)cn1.
What is the InChIKey of (3R,3aS,6aS)-3-[[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-2-one?
The InChIKey is FPVRYOSDCFSUPU-ZCNNSNEGSA-N. The full InChI is InChI=1S/C21H19FN2O/c22-16-4-1-3-14(11-16)7-8-15-9-10-17(23-13-15)12-19-18-5-2-6-20(18)24-21(19)25/h1,3-4,9-11,13,18-20H,2,5-6,12H2,(H,24,25)/t18-,19+,20-/m0/s1.
What are the key properties of (3R,3aS,6aS)-3-[[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-2-one?
(3R,3aS,6aS)-3-[[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-2-one has a molecular weight of 334.39 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-3-[[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-2-one is sourced from PubChem (CID 70978933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).